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]+ 293.047836 164.7
[M+Na]+ 315.029778 172.5
[M-H]- 291.033284 171.6
[M+NH4]+ 310.074383 180.4
[M+K]+ 331.003718 170.8
[M+H-H2O]+ 275.037820 158.6
[M+HCOO]- 337.038761 182.0
[M+CH3COO]- 351.054411 195.2
[M+Na-2H]- 313.015226 164.5
[M]+ 292.04001142 170.9
[M]- 292.04110858 170.9
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.