CID 17494580

2-({[3-(methoxycarbonyl)furan-2-yl]methyl}sulfanyl)benzoic acid

Structural Information

Molecular Formula
C14H12O5S
SMILES
COC(=O)C1=C(OC=C1)CSC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H12O5S/c1-18-14(17)9-6-7-19-11(9)8-20-12-5-3-2-4-10(12)13(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
HDMUVDBJZYXSFT-UHFFFAOYSA-N
Compound name
2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.04056 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04784 164.5
[M+Na]+ 315.02978 175.3
[M+NH4]+ 310.07438 170.9
[M+K]+ 331.00372 170.9
[M-H]- 291.03328 167.2
[M+Na-2H]- 313.01523 168.8
[M]+ 292.04001 167.1
[M]- 292.04111 167.1
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.