CID 9556173

Nsc642052

Structural Information

Molecular Formula
C18H19N7O5S2
SMILES
CC1(CC(=O)C(C(=O)C1)/C(=N/NC(=S)NN)/C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C18H19N7O5S2/c1-18(2)6-10(26)13(11(27)7-18)14(23-24-16(31)22-19)15(28)21-17-20-9-4-3-8(25(29)30)5-12(9)32-17/h3-5,13H,6-7,19H2,1-2H3,(H,20,21,28)(H2,22,24,31)/b23-14-
InChIKey
TYNYJAVJISHGBY-UCQKPKSFSA-N
Compound name
(2Z)-2-(aminocarbamothioylhydrazinylidene)-2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.0889 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.09618 194.7
[M+Na]+ 500.07812 196.0
[M-H]- 476.08162 199.4
[M+NH4]+ 495.12272 203.2
[M+K]+ 516.05206 187.3
[M+H-H2O]+ 460.08616 191.4
[M+HCOO]- 522.08710 207.2
[M+CH3COO]- 536.10275 238.0
[M+Na-2H]- 498.06357 200.9
[M]+ 477.08835 191.4
[M]- 477.08945 191.4
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.