CID 11979340

Nsc641432

Structural Information

Molecular Formula
C17H19N7O6S
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)C(=O)NNC(=O)C2=C(N=C(S2)NNC(=O)C)C)C
InChI
InChI=1S/C17H19N7O6S/c1-7-5-6-11(24(29)30)12(8(7)2)19-15(27)16(28)22-21-14(26)13-9(3)18-17(31-13)23-20-10(4)25/h5-6H,1-4H3,(H,18,23)(H,19,27)(H,20,25)(H,21,26)(H,22,28)
InChIKey
ROASJFGGKMRNRO-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazole-5-carbonyl]hydrazinyl]-N-(2,3-dimethyl-6-nitrophenyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.11176 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.11904 197.6
[M+Na]+ 472.10098 198.9
[M-H]- 448.10448 203.3
[M+NH4]+ 467.14558 204.4
[M+K]+ 488.07492 192.9
[M+H-H2O]+ 432.10902 192.2
[M+HCOO]- 494.10996 217.7
[M+CH3COO]- 508.12561 234.1
[M+Na-2H]- 470.08643 199.2
[M]+ 449.11121 196.6
[M]- 449.11231 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.