PubChemLite - 1,2-bis(4-chlorophenyl)-n-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-3-hydroxy-5-oxo-pyrazole-4-carboxamide (C28H27Cl2N5O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C28H27Cl2N5O4/c1-33(2)17-3-16-31-25(36)18-4-10-21(11-5-18)32-26(37)24-27(38)34(22-12-6-19(29)7-13-22)35(28(24)39)23-14-8-20(30)9-15-23/h4-15,38H,3,16-17H2,1-2H3,(H,31,36)(H,32,37)

InChIKey

YMNZWGYVAVYJHM-UHFFFAOYSA-N

Compound name

1,2-bis(4-chlorophenyl)-N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-3-hydroxy-5-oxopyrazole-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	568.15128	233.9
[M+Na]+	590.13322	240.1
[M-H]-	566.13672	244.3
[M+NH4]+	585.17782	237.3
[M+K]+	606.10716	233.7
[M+H-H2O]+	550.14126	222.7
[M+HCOO]-	612.14220	245.8
[M+CH3COO]-	626.15785	258.6
[M+Na-2H]-	588.11867	229.9
[M]+	567.14345	241.0
[M]-	567.14455	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.15128

233.9

[M+Na]+

590.13322

240.1

[M-H]-

566.13672

244.3

[M+NH4]+

585.17782

237.3

[M+K]+

606.10716

233.7

[M+H-H2O]+

550.14126

222.7

[M+HCOO]-

612.14220

245.8

[M+CH3COO]-

626.15785

258.6

[M+Na-2H]-

588.11867

229.9

[M]+

567.14345

241.0

[M]-

567.14455

241.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,2-bis(4-chlorophenyl)-n-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-3-hydroxy-5-oxo-pyrazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe