CID 53536970

4-(propane-2-sulfinyl)benzoic acid

Structural Information

Molecular Formula
C10H12O3S
SMILES
CC(C)S(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H12O3S/c1-7(2)14(13)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
RKAJHDSVSASBOZ-UHFFFAOYSA-N
Compound name
4-propan-2-ylsulfinylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

212.05072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.057996 143.4
[M+Na]+ 235.039938 150.4
[M-H]- 211.043444 146.0
[M+NH4]+ 230.084543 161.8
[M+K]+ 251.013878 148.1
[M+H-H2O]+ 195.047980 137.8
[M+HCOO]- 257.048921 158.7
[M+CH3COO]- 271.064571 183.7
[M+Na-2H]- 233.025386 143.3
[M]+ 212.05017142 145.4
[M]- 212.05126858 145.4
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