CID 11979341

Nsc641436

Structural Information

Molecular Formula
C16H17N7O7S
SMILES
CC1=C(SC(=N1)NNC(=O)C)C(=O)NNC(=O)C(=O)NC2=C(C=C(C=C2)OC)[N+](=O)[O-]
InChI
InChI=1S/C16H17N7O7S/c1-7-12(31-16(17-7)22-19-8(2)24)13(25)20-21-15(27)14(26)18-10-5-4-9(30-3)6-11(10)23(28)29/h4-6H,1-3H3,(H,17,22)(H,18,26)(H,19,24)(H,20,25)(H,21,27)
InChIKey
PNBYEPQHTQTIRR-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinyl]-N-(4-methoxy-2-nitrophenyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.091 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09828 194.1
[M+Na]+ 474.08022 194.6
[M-H]- 450.08372 199.6
[M+NH4]+ 469.12482 200.3
[M+K]+ 490.05416 189.4
[M+H-H2O]+ 434.08826 188.4
[M+HCOO]- 496.08920 214.7
[M+CH3COO]- 510.10485 232.2
[M+Na-2H]- 472.06567 197.3
[M]+ 451.09045 193.6
[M]- 451.09155 193.6
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.