CID 57907421

933733-23-4

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

CC1=NC2=C(S1)CCCC2C(=O)O

InChI

InChI=1S/C9H11NO2S/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h6H,2-4H2,1H3,(H,11,12)

InChIKey

VFRODOHJPWZONY-UHFFFAOYSA-N

Compound name

2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 197.05106 Da
Monoisotopic Mass: 1.7
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]+	198.05834	141.1
[M+Na]+	220.04028	151.3
[M+NH4]+	215.08488	149.8
[M+K]+	236.01422	146.0
[M-H]-	196.04378	141.8
[M+Na-2H]-	218.02573	143.9
[M]+	197.05051	143.0
[M]-	197.05161	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe