CID 11980219

Nsc640969

Structural Information

Molecular Formula
C15H14N8O8S
SMILES
CC1=C(SC(=N1)NNC(=O)C)C(=O)NNC(=O)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H14N8O8S/c1-6-11(32-15(16-6)21-18-7(2)24)12(25)19-20-14(27)13(26)17-9-4-3-8(22(28)29)5-10(9)23(30)31/h3-5H,1-2H3,(H,16,21)(H,17,26)(H,18,24)(H,19,25)(H,20,27)
InChIKey
VVAYYAJKINIGDU-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinyl]-N-(2,4-dinitrophenyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.06552 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.07280 191.5
[M+Na]+ 489.05474 189.6
[M-H]- 465.05824 196.4
[M+NH4]+ 484.09934 242.8
[M+K]+ 505.02868 180.3
[M+H-H2O]+ 449.06278 189.5
[M+HCOO]- 511.06372 241.4
[M+CH3COO]- 525.07937 226.5
[M+Na-2H]- 487.04019 198.4
[M]+ 466.06497 186.3
[M]- 466.06607 186.3
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.