PubChemLite - Pyrazole derivative 21 (C27H32Cl2N4OS)

Structural Information

Molecular Formula

SMILES

CCC/C=C/C1=CC=C(S1)C2=C(C(=NN2C3=C(C=C(C=C3)Cl)Cl)CNC(=O)NC4CCCCC4)C

InChI

InChI=1S/C27H32Cl2N4OS/c1-3-4-6-11-21-13-15-25(35-21)26-18(2)23(17-30-27(34)31-20-9-7-5-8-10-20)32-33(26)24-14-12-19(28)16-22(24)29/h6,11-16,20H,3-5,7-10,17H2,1-2H3,(H2,30,31,34)/b11-6+

InChIKey

RKQZPZUIJRISOY-IZZDOVSWSA-N

Compound name

1-cyclohexyl-3-[[1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]pyrazol-3-yl]methyl]urea

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]+	531.17464	231.8
[M+Na]+	553.15658	238.4
[M-H]-	529.16008	241.5
[M+NH4]+	548.20118	240.3
[M+K]+	569.13052	228.7
[M+H-H2O]+	513.16462	222.5
[M+HCOO]-	575.16556	237.7
[M+CH3COO]-	589.18121	238.1
[M+Na-2H]-	551.14203	223.0
[M]+	530.16681	236.5
[M]-	530.16791	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.17464

231.8

[M+Na]+

553.15658

238.4

[M-H]-

529.16008

241.5

[M+NH4]+

548.20118

240.3

[M+K]+

569.13052

228.7

[M+H-H2O]+

513.16462

222.5

[M+HCOO]-

575.16556

237.7

[M+CH3COO]-

589.18121

238.1

[M+Na-2H]-

551.14203

223.0

[M]+

530.16681

236.5

[M]-

530.16791

236.5

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

Pyrazole derivative 21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe