CID 3692560

2-(benzylsulfinyl)benzoic acid

Structural Information

Molecular Formula
C14H12O3S
SMILES
C1=CC=C(C=C1)CS(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H12O3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKey
IHSDWNKZUMUWEX-UHFFFAOYSA-N
Compound name
2-benzylsulfinylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

260.05072 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05800 155.8
[M+Na]+ 283.03994 162.8
[M-H]- 259.04344 161.4
[M+NH4]+ 278.08454 171.9
[M+K]+ 299.01388 158.5
[M+H-H2O]+ 243.04798 148.9
[M+HCOO]- 305.04892 172.5
[M+CH3COO]- 319.06457 190.6
[M+Na-2H]- 281.02539 157.6
[M]+ 260.05017 157.3
[M]- 260.05127 157.3
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