CID 79567197

1803596-74-8

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

CC(C)(C)C1CCC2=C(C1)SC(=N2)C(=O)O

InChI

InChI=1S/C12H17NO2S/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15/h7H,4-6H2,1-3H3,(H,14,15)

InChIKey

KTAPTNLGBNQNNY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.098 Da
Monoisotopic Mass: 3.5
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]+	240.105276	155.3
[M+Na]+	262.087218	162.7
[M-H]-	238.090724	157.1
[M+NH4]+	257.131823	174.8
[M+K]+	278.061158	159.8
[M+H-H2O]+	222.095260	150.5
[M+HCOO]-	284.096201	166.8
[M+CH3COO]-	298.111851	188.3
[M+Na-2H]-	260.072666	155.7
[M]+	239.09745142	156.0
[M]-	239.09854858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.