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]+ 341.03728 172.3
[M+Na]+ 363.01922 179.3
[M-H]- 339.02272 175.5
[M+NH4]+ 358.06382 187.0
[M+K]+ 378.99316 175.4
[M+H-H2O]+ 323.02726 165.3
[M+HCOO]- 385.02820 186.6
[M+CH3COO]- 399.04385 210.3
[M+Na-2H]- 361.00467 174.7
[M]+ 340.02945 177.7
[M]- 340.03055 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.