CID 5819782

Nsc644737

Structural Information

Molecular Formula
C15H14N8O3S3
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)/C(=N\NC(=S)NN)/C3C(=O)NC(=S)NC3=O
InChI
InChI=1S/C15H14N8O3S3/c1-5-2-3-6-7(4-5)29-15(17-6)20-12(26)9(22-23-14(28)21-16)8-10(24)18-13(27)19-11(8)25/h2-4,8H,16H2,1H3,(H,17,20,26)(H2,21,23,28)(H2,18,19,24,25,27)/b22-9-
InChIKey
XPUBDLBLKUBQRT-AFPJDJCSSA-N
Compound name
(2Z)-2-(aminocarbamothioylhydrazinylidene)-2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.0351 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.04238 190.0
[M+Na]+ 473.02432 194.9
[M-H]- 449.02782 190.0
[M+NH4]+ 468.06892 195.7
[M+K]+ 488.99826 185.1
[M+H-H2O]+ 433.03236 183.7
[M+HCOO]- 495.03330 192.6
[M+CH3COO]- 509.04895 235.2
[M+Na-2H]- 471.00977 192.4
[M]+ 450.03455 185.1
[M]- 450.03565 185.1
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.