CID 11979342

Nsc641441

Structural Information

Molecular Formula
C16H14N8O6S
SMILES
CC1=C(SC(=N1)NNC(=O)C)C(=O)NNC(=O)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C16H14N8O6S/c1-7-12(31-16(18-7)23-20-8(2)25)13(26)21-22-15(28)14(27)19-11-4-3-10(24(29)30)5-9(11)6-17/h3-5H,1-2H3,(H,18,23)(H,19,27)(H,20,25)(H,21,26)(H,22,28)
InChIKey
DPYRMSCDVMSDSG-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinyl]-N-(2-cyano-4-nitrophenyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.0757 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.08298 209.7
[M+Na]+ 469.06492 211.7
[M-H]- 445.06842 213.2
[M+NH4]+ 464.10952 214.6
[M+K]+ 485.03886 207.1
[M+H-H2O]+ 429.07296 196.8
[M+HCOO]- 491.07390 225.3
[M+CH3COO]- 505.08955 238.1
[M+Na-2H]- 467.05037 210.0
[M]+ 446.07515 202.0
[M]- 446.07625 202.0
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.