CID 36206

2-(phenylsulfinyl)benzoic acid

Structural Information

Molecular Formula
C13H10O3S
SMILES
C1=CC=C(C=C1)S(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H10O3S/c14-13(15)11-8-4-5-9-12(11)17(16)10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKey
JKCQTQLPTWLIRL-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

246.03506 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.04234 151.3
[M+Na]+ 269.02428 158.8
[M-H]- 245.02778 157.1
[M+NH4]+ 264.06888 168.0
[M+K]+ 284.99822 154.7
[M+H-H2O]+ 229.03232 144.6
[M+HCOO]- 291.03326 168.4
[M+CH3COO]- 305.04891 187.7
[M+Na-2H]- 267.00973 153.6
[M]+ 246.03451 152.5
[M]- 246.03561 152.5
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