CID 84628169

2413868-74-1

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CC(C)(C)C1=CC2=C(C=C1)N=C(S2)C(=O)O
InChI
InChI=1S/C12H13NO2S/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15/h4-6H,1-3H3,(H,14,15)
InChIKey
BXHHBUBOXZTEPS-UHFFFAOYSA-N
Compound name
6-tert-butyl-1,3-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.0667 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 152.0
[M+Na]+ 258.05592 162.6
[M-H]- 234.05942 155.2
[M+NH4]+ 253.10052 172.0
[M+K]+ 274.02986 159.0
[M+H-H2O]+ 218.06396 147.1
[M+HCOO]- 280.06490 167.9
[M+CH3COO]- 294.08055 187.3
[M+Na-2H]- 256.04137 155.1
[M]+ 235.06615 156.9
[M]- 235.06725 156.9
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.