CID 365708

Nsc633645

Structural Information

Molecular Formula
C28H26ClN5O2
SMILES
CC1=CC(=CC=C1)NC(=O)CC(=O)N2C(CC(=N2)N(CCC#N)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C28H26ClN5O2/c1-20-7-5-10-23(17-20)31-27(35)19-28(36)34-25(21-8-3-2-4-9-21)18-26(32-34)33(16-6-15-30)24-13-11-22(29)12-14-24/h2-5,7-14,17,25H,6,16,18-19H2,1H3,(H,31,35)
InChIKey
RLBSOYVKPUJZCB-UHFFFAOYSA-N
Compound name
3-[5-[4-chloro-N-(2-cyanoethyl)anilino]-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methylphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1775 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.18478 226.9
[M+Na]+ 522.16672 233.3
[M-H]- 498.17022 233.7
[M+NH4]+ 517.21132 231.2
[M+K]+ 538.14066 223.8
[M+H-H2O]+ 482.17476 207.7
[M+HCOO]- 544.17570 238.3
[M+CH3COO]- 558.19135 231.4
[M+Na-2H]- 520.15217 222.6
[M]+ 499.17695 223.2
[M]- 499.17805 223.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.