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: 9
Patents: 212.05072 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	213.05800	143.4
[M+Na]+	235.03994	150.4
[M-H]-	211.04344	146.0
[M+NH4]+	230.08454	161.8
[M+K]+	251.01388	148.1
[M+H-H2O]+	195.04798	137.8
[M+HCOO]-	257.04892	158.7
[M+CH3COO]-	271.06457	183.7
[M+Na-2H]-	233.02539	143.3
[M]+	212.05017	145.4
[M]-	212.05127	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe