CID 5867654

Nsc648612

Structural Information

Molecular Formula
C19H18N6O4S2
SMILES
CC(=O)C1=CC(=CC=C1)NC(=O)/C(=N\NC(=S)NN)/C2C(=O)NC3=CC=CC=C3S2=O
InChI
InChI=1S/C19H18N6O4S2/c1-10(26)11-5-4-6-12(9-11)21-17(27)15(24-25-19(30)23-20)16-18(28)22-13-7-2-3-8-14(13)31(16)29/h2-9,16H,20H2,1H3,(H,21,27)(H,22,28)(H2,23,25,30)/b24-15-
InChIKey
WVYWHZLYGILTDO-IWIPYMOSSA-N
Compound name
(2E)-N-(3-acetylphenyl)-2-(aminocarbamothioylhydrazinylidene)-2-(1,3-dioxo-4H-1lambda4,4-benzothiazin-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0831 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09038 196.4
[M+Na]+ 481.07232 198.4
[M-H]- 457.07582 199.6
[M+NH4]+ 476.11692 202.3
[M+K]+ 497.04626 192.1
[M+H-H2O]+ 441.08036 187.6
[M+HCOO]- 503.08130 205.4
[M+CH3COO]- 517.09695 241.6
[M+Na-2H]- 479.05777 198.5
[M]+ 458.08255 192.9
[M]- 458.08365 192.9
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.