CID 16725058

2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC(C)C1=CC=C(C=C1)SCC(=O)O
InChI
InChI=1S/C11H14O2S/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey
ZNIRMVHGXAGJJF-UHFFFAOYSA-N
Compound name
2-(4-propan-2-ylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

210.07146 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 145.3
[M+Na]+ 233.06068 152.0
[M-H]- 209.06418 147.7
[M+NH4]+ 228.10528 164.0
[M+K]+ 249.03462 149.1
[M+H-H2O]+ 193.06872 139.6
[M+HCOO]- 255.06966 160.9
[M+CH3COO]- 269.08531 184.5
[M+Na-2H]- 231.04613 145.8
[M]+ 210.07091 147.5
[M]- 210.07201 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe