CID 139596772

Dtxsid901028486

Structural Information

Molecular Formula
C12H12N4O4S2
SMILES
COC(=O)NC1=NC2=C(C=CC=C2S1)NC(=S)NC(=O)OC
InChI
InChI=1S/C12H12N4O4S2/c1-19-11(17)15-9(21)13-6-4-3-5-7-8(6)14-10(22-7)16-12(18)20-2/h3-5H,1-2H3,(H,14,16,18)(H2,13,15,17,21)
InChIKey
QJNLGCGERMAIGU-UHFFFAOYSA-N
Compound name
methyl N-[[2-(methoxycarbonylamino)-1,3-benzothiazol-4-yl]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

340.03 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.037276 172.3
[M+Na]+ 363.019218 179.3
[M-H]- 339.022724 175.5
[M+NH4]+ 358.063823 187.0
[M+K]+ 378.993158 175.4
[M+H-H2O]+ 323.027260 165.3
[M+HCOO]- 385.028201 186.6
[M+CH3COO]- 399.043851 210.3
[M+Na-2H]- 361.004666 174.7
[M]+ 340.02945142 177.7
[M]- 340.03054858 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.