CID 9571237

Nsc625917

Structural Information

Molecular Formula
C22H21N7O3
SMILES
CC1=C(C=C(C=C1)NC(=O)/C(=N\NC(=O)CC#N)/C2C(=NN(C2=O)C3=CC=CC=C3)N)C
InChI
InChI=1S/C22H21N7O3/c1-13-8-9-15(12-14(13)2)25-21(31)19(27-26-17(30)10-11-23)18-20(24)28-29(22(18)32)16-6-4-3-5-7-16/h3-9,12,18H,10H2,1-2H3,(H2,24,28)(H,25,31)(H,26,30)/b27-19-
InChIKey
HSQMSZRNNFXZJZ-DIBXZPPDSA-N
Compound name
N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dimethylanilino)-2-oxoethylidene]amino]-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1706 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.17788 209.8
[M+Na]+ 454.15982 215.3
[M-H]- 430.16332 215.1
[M+NH4]+ 449.20442 215.4
[M+K]+ 470.13376 210.5
[M+H-H2O]+ 414.16786 191.6
[M+HCOO]- 476.16880 227.8
[M+CH3COO]- 490.18445 247.1
[M+Na-2H]- 452.14527 206.5
[M]+ 431.17005 202.7
[M]- 431.17115 202.7
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.