CID 804107

2-tert-butylsulfanyl-benzoic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC(C)(C)SC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C11H14O2S/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
DNHZXAWPEMAWPW-UHFFFAOYSA-N
Compound name
2-tert-butylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

210.07146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 145.6
[M+Na]+ 233.06068 153.1
[M-H]- 209.06418 148.3
[M+NH4]+ 228.10528 164.6
[M+K]+ 249.03462 150.2
[M+H-H2O]+ 193.06872 140.5
[M+HCOO]- 255.06966 160.8
[M+CH3COO]- 269.08531 183.3
[M+Na-2H]- 231.04613 148.0
[M]+ 210.07091 147.9
[M]- 210.07201 147.9
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

patents stripe