CID 9571238

Nsc625918

Structural Information

Molecular Formula
C20H17N7O3
SMILES
C1=CC=C(C=C1)NC(=O)/C(=N\NC(=O)CC#N)/C2C(=NN(C2=O)C3=CC=CC=C3)N
InChI
InChI=1S/C20H17N7O3/c21-12-11-15(28)24-25-17(19(29)23-13-7-3-1-4-8-13)16-18(22)26-27(20(16)30)14-9-5-2-6-10-14/h1-10,16H,11H2,(H2,22,26)(H,23,29)(H,24,28)/b25-17-
InChIKey
YIGZJIFLHVGTLS-UQQQWYQISA-N
Compound name
N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-anilino-2-oxoethylidene]amino]-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.13928 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14656 200.2
[M+Na]+ 426.12850 205.1
[M-H]- 402.13200 205.1
[M+NH4]+ 421.17310 206.4
[M+K]+ 442.10244 200.3
[M+H-H2O]+ 386.13654 181.7
[M+HCOO]- 448.13748 218.9
[M+CH3COO]- 462.15313 239.5
[M+Na-2H]- 424.11395 199.2
[M]+ 403.13873 191.8
[M]- 403.13983 191.8
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.