CID 139595293

Dtxsid101028482

Structural Information

Molecular Formula
C12H12N4O5S
SMILES
COC(=O)NC1=NC2=C(C=CC=C2S1)NC(=O)NC(=O)OC
InChI
InChI=1S/C12H12N4O5S/c1-20-11(18)15-9(17)13-6-4-3-5-7-8(6)14-10(22-7)16-12(19)21-2/h3-5H,1-2H3,(H,14,16,19)(H2,13,15,17,18)
InChIKey
HRZKXRPNLBTJIC-UHFFFAOYSA-N
Compound name
methyl N-[[2-(methoxycarbonylamino)-1,3-benzothiazol-4-yl]carbamoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

324.05283 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06011 168.7
[M+Na]+ 347.04205 175.7
[M-H]- 323.04555 172.8
[M+NH4]+ 342.08665 183.9
[M+K]+ 363.01599 174.2
[M+H-H2O]+ 307.05009 161.3
[M+HCOO]- 369.05103 189.3
[M+CH3COO]- 383.06668 208.3
[M+Na-2H]- 345.02750 172.2
[M]+ 324.05228 174.7
[M]- 324.05338 174.7
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.