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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10528 155.3
[M+Na]+ 262.08722 162.7
[M-H]- 238.09072 157.1
[M+NH4]+ 257.13182 174.8
[M+K]+ 278.06116 159.8
[M+H-H2O]+ 222.09526 150.5
[M+HCOO]- 284.09620 166.8
[M+CH3COO]- 298.11185 188.3
[M+Na-2H]- 260.07267 155.7
[M]+ 239.09745 156.0
[M]- 239.09855 156.0
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

No patent data available for this compound.