CID 309763

4-(benzylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C14H12O2S
SMILES
C1=CC=C(C=C1)CSC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12O2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKey
BIGZCUUCDAVUIJ-UHFFFAOYSA-N
Compound name
4-benzylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

244.0558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06308 152.6
[M+Na]+ 267.04502 159.9
[M-H]- 243.04852 158.1
[M+NH4]+ 262.08962 169.6
[M+K]+ 283.01896 155.1
[M+H-H2O]+ 227.05306 145.8
[M+HCOO]- 289.05400 170.0
[M+CH3COO]- 303.06965 188.4
[M+Na-2H]- 265.03047 155.4
[M]+ 244.05525 154.0
[M]- 244.05635 154.0
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