CID 11979339

Nsc641429

Structural Information

Molecular Formula
C15H14ClN7O6S
SMILES
CC1=C(SC(=N1)NNC(=O)C)C(=O)NNC(=O)C(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H14ClN7O6S/c1-6-11(30-15(17-6)22-19-7(2)24)12(25)20-21-14(27)13(26)18-8-3-4-9(16)10(5-8)23(28)29/h3-5H,1-2H3,(H,17,22)(H,18,26)(H,19,24)(H,20,25)(H,21,27)
InChIKey
VGEPPTNRHMQIFF-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinyl]-N-(4-chloro-3-nitrophenyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.04147 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.04875 196.3
[M+Na]+ 478.03069 198.0
[M-H]- 454.03419 202.0
[M+NH4]+ 473.07529 203.5
[M+K]+ 494.00463 191.1
[M+H-H2O]+ 438.03873 192.4
[M+HCOO]- 500.03967 212.9
[M+CH3COO]- 514.05532 230.4
[M+Na-2H]- 476.01614 198.8
[M]+ 455.04092 196.6
[M]- 455.04202 196.6
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.