CID 129987507

Schembl21496430

Structural Information

Molecular Formula
C13H14N2O4S
SMILES
CC(C)(C)OC(=O)NC1=NC2=C(S1)C=CC(=C2)C(=O)O
InChI
InChI=1S/C13H14N2O4S/c1-13(2,3)19-12(18)15-11-14-8-6-7(10(16)17)4-5-9(8)20-11/h4-6H,1-3H3,(H,16,17)(H,14,15,18)
InChIKey
NLBMWAMMWMBDLO-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

294.0674 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07468 166.1
[M+Na]+ 317.05662 174.7
[M-H]- 293.06012 168.9
[M+NH4]+ 312.10122 182.9
[M+K]+ 333.03056 171.9
[M+H-H2O]+ 277.06466 160.3
[M+HCOO]- 339.06560 182.0
[M+CH3COO]- 353.08125 198.3
[M+Na-2H]- 315.04207 168.9
[M]+ 294.06685 171.8
[M]- 294.06795 171.8
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

patents stripe