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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.060106	168.7
[M+Na]+	347.042048	175.7
[M-H]-	323.045554	172.8
[M+NH4]+	342.086653	183.9
[M+K]+	363.015988	174.2
[M+H-H2O]+	307.050090	161.3
[M+HCOO]-	369.051031	189.3
[M+CH3COO]-	383.066681	208.3
[M+Na-2H]-	345.027496	172.2
[M]+	324.05228142	174.7
[M]-	324.05337858	174.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.