CID 8893269

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

Structural Information

Molecular Formula
C12H10O3S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=CC=CO2
InChI
InChI=1S/C12H10O3S/c13-12(14)10-5-1-2-6-11(10)16-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)
InChIKey
MFGQQJWRQXYPIX-UHFFFAOYSA-N
Compound name
2-(furan-2-ylmethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.03506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.04234 149.9
[M+Na]+ 257.02428 158.3
[M-H]- 233.02778 156.7
[M+NH4]+ 252.06888 168.0
[M+K]+ 272.99822 155.8
[M+H-H2O]+ 217.03232 144.2
[M+HCOO]- 279.03326 168.3
[M+CH3COO]- 293.04891 184.4
[M+Na-2H]- 255.00973 152.0
[M]+ 234.03451 153.5
[M]- 234.03561 153.5
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.