CID 4642000

5-[(phenylsulfanyl)methyl]furan-2-carboxylic acid

Structural Information

Molecular Formula
C12H10O3S
SMILES
C1=CC=C(C=C1)SCC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C12H10O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKey
VCYCOVZXZLKXFK-UHFFFAOYSA-N
Compound name
5-(phenylsulfanylmethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

234.03506 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe