CID 365711

Nsc633648

Structural Information

Molecular Formula
C27H24ClN5O2
SMILES
C1C(N(N=C1N(CCC#N)C2=CC=CC=C2Cl)C(=O)CC(=O)NC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H24ClN5O2/c28-22-14-7-8-15-23(22)32(17-9-16-29)25-18-24(20-10-3-1-4-11-20)33(31-25)27(35)19-26(34)30-21-12-5-2-6-13-21/h1-8,10-15,24H,9,17-19H2,(H,30,34)
InChIKey
YKAKZUHETXOCKS-UHFFFAOYSA-N
Compound name
3-[5-[2-chloro-N-(2-cyanoethyl)anilino]-3-phenyl-3,4-dihydropyrazol-2-yl]-3-oxo-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.16187 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.16915 222.4
[M+Na]+ 508.15109 228.5
[M-H]- 484.15459 229.0
[M+NH4]+ 503.19569 226.9
[M+K]+ 524.12503 218.9
[M+H-H2O]+ 468.15913 203.1
[M+HCOO]- 530.16007 234.1
[M+CH3COO]- 544.17572 227.0
[M+Na-2H]- 506.13654 219.2
[M]+ 485.16132 218.0
[M]- 485.16242 218.0
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.