CID 3085267

63547-24-0

Structural Information

Molecular Formula
C15H14O3S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O
InChI
InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChIKey
QARQPIWTMBRJFX-UHFFFAOYSA-N
Compound name
2-benzhydrylsulfinylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

590
Patents

274.06638 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07366 160.8
[M+Na]+ 297.05560 166.1
[M-H]- 273.05910 165.8
[M+NH4]+ 292.10020 175.9
[M+K]+ 313.02954 162.1
[M+H-H2O]+ 257.06364 153.6
[M+HCOO]- 319.06458 176.2
[M+CH3COO]- 333.08023 193.3
[M+Na-2H]- 295.04105 161.7
[M]+ 274.06583 161.6
[M]- 274.06693 161.6
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

No patent data available for this compound.