CID 64928956

1485576-77-9

Structural Information

Molecular Formula
C13H12O3S
SMILES
C1=COC(=C1)CSC2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C13H12O3S/c14-13(15)8-10-3-5-12(6-4-10)17-9-11-2-1-7-16-11/h1-7H,8-9H2,(H,14,15)
InChIKey
WVIHSLRTISRKOA-UHFFFAOYSA-N
Compound name
2-[4-(furan-2-ylmethylsulfanyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.05072 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05800 154.4
[M+Na]+ 271.03994 162.4
[M-H]- 247.04344 161.0
[M+NH4]+ 266.08454 172.0
[M+K]+ 287.01388 159.7
[M+H-H2O]+ 231.04798 148.5
[M+HCOO]- 293.04892 172.5
[M+CH3COO]- 307.06457 187.3
[M+Na-2H]- 269.02539 156.1
[M]+ 248.05017 158.4
[M]- 248.05127 158.4
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.