CID 365705

Nsc633642

Structural Information

Molecular Formula
C27H23Cl2N5O2
SMILES
C1C(N(N=C1N(CCC#N)C2=CC=C(C=C2)Cl)C(=O)CC(=O)NC3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C27H23Cl2N5O2/c28-20-7-11-22(12-8-20)31-26(35)18-27(36)34-24(19-5-2-1-3-6-19)17-25(32-34)33(16-4-15-30)23-13-9-21(29)10-14-23/h1-3,5-14,24H,4,16-18H2,(H,31,35)
InChIKey
BSMQDZLKZMCRDK-UHFFFAOYSA-N
Compound name
3-[5-[4-chloro-N-(2-cyanoethyl)anilino]-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.12286 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.13014 228.2
[M+Na]+ 542.11208 235.6
[M-H]- 518.11558 234.5
[M+NH4]+ 537.15668 232.4
[M+K]+ 558.08602 225.4
[M+H-H2O]+ 502.12012 209.6
[M+HCOO]- 564.12106 235.5
[M+CH3COO]- 578.13671 232.5
[M+Na-2H]- 540.09753 223.8
[M]+ 519.12231 225.9
[M]- 519.12341 225.9
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.