CID 9571236

Nsc625915

Structural Information

Molecular Formula
C21H19N7O3
SMILES
CC1=CC=CC=C1NC(=O)/C(=N\NC(=O)CC#N)/C2C(=NN(C2=O)C3=CC=CC=C3)N
InChI
InChI=1S/C21H19N7O3/c1-13-7-5-6-10-15(13)24-20(30)18(26-25-16(29)11-12-22)17-19(23)27-28(21(17)31)14-8-3-2-4-9-14/h2-10,17H,11H2,1H3,(H2,23,27)(H,24,30)(H,25,29)/b26-18-
InChIKey
YLUYSEGYTYPHBT-ITYLOYPMSA-N
Compound name
N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(2-methylanilino)-2-oxoethylidene]amino]-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.15494 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16222 205.0
[M+Na]+ 440.14416 210.3
[M-H]- 416.14766 210.2
[M+NH4]+ 435.18876 211.0
[M+K]+ 456.11810 205.4
[M+H-H2O]+ 400.15220 186.7
[M+HCOO]- 462.15314 223.4
[M+CH3COO]- 476.16879 243.3
[M+Na-2H]- 438.12961 202.9
[M]+ 417.15439 197.3
[M]- 417.15549 197.3
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.