CID 12341996

5-[(4-chlorophenyl)sulfanyl]furan-2-carboxylic acid

Structural Information

Molecular Formula
C11H7ClO3S
SMILES
C1=CC(=CC=C1SC2=CC=C(O2)C(=O)O)Cl
InChI
InChI=1S/C11H7ClO3S/c12-7-1-3-8(4-2-7)16-10-6-5-9(15-10)11(13)14/h1-6H,(H,13,14)
InChIKey
BKWAAVNVNRWIPN-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfanylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

253.98044 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.98772 151.4
[M+Na]+ 276.96966 161.7
[M-H]- 252.97316 158.7
[M+NH4]+ 272.01426 170.0
[M+K]+ 292.94360 157.8
[M+H-H2O]+ 236.97770 146.9
[M+HCOO]- 298.97864 165.5
[M+CH3COO]- 312.99429 186.3
[M+Na-2H]- 274.95511 153.0
[M]+ 253.97989 157.1
[M]- 253.98099 157.1
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

patents stripe