CID 365896

Nsc633977

Structural Information

Molecular Formula
C28H27N5O2
SMILES
CC1=CC=CC=C1N(CCC#N)C2=NN(C(C2)C3=CC=CC=C3)C(=O)CC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C28H27N5O2/c1-21-11-8-9-16-24(21)32(18-10-17-29)26-19-25(22-12-4-2-5-13-22)33(31-26)28(35)20-27(34)30-23-14-6-3-7-15-23/h2-9,11-16,25H,10,18-20H2,1H3,(H,30,34)
InChIKey
XYQIAGRLHLASLR-UHFFFAOYSA-N
Compound name
3-[5-[N-(2-cyanoethyl)-2-methylanilino]-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

465.21646 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.22374 219.4
[M+Na]+ 488.20568 224.1
[M-H]- 464.20918 226.0
[M+NH4]+ 483.25028 223.7
[M+K]+ 504.17962 215.8
[M+H-H2O]+ 448.21372 199.6
[M+HCOO]- 510.21466 234.8
[M+CH3COO]- 524.23031 246.8
[M+Na-2H]- 486.19113 216.2
[M]+ 465.21591 212.9
[M]- 465.21701 212.9
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.