CID 264182

1531-80-2

Structural Information

Molecular Formula
C14H12O2S
SMILES
C1=CC=C(C=C1)CSC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H12O2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKey
IQMZULGMADGDLC-UHFFFAOYSA-N
Compound name
2-benzylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

77
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 152.5
[M+Na]+ 267.04502 166.5
[M+NH4]+ 262.08962 161.7
[M+K]+ 283.01896 157.0
[M-H]- 243.04852 157.0
[M+Na-2H]- 265.03047 161.4
[M]+ 244.05525 156.3
[M]- 244.05635 156.3
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