CID 25489730

5-{[(difluoromethyl)sulfanyl]methyl}furan-2-carboxylic acid

Structural Information

Molecular Formula
C7H6F2O3S
SMILES
C1=C(OC(=C1)C(=O)O)CSC(F)F
InChI
InChI=1S/C7H6F2O3S/c8-7(9)13-3-4-1-2-5(12-4)6(10)11/h1-2,7H,3H2,(H,10,11)
InChIKey
QUJDUFZQRQXIQK-UHFFFAOYSA-N
Compound name
5-(difluoromethylsulfanylmethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.00056 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.00784 138.1
[M+Na]+ 230.98978 146.6
[M-H]- 206.99328 139.0
[M+NH4]+ 226.03438 157.3
[M+K]+ 246.96372 145.5
[M+H-H2O]+ 190.99782 131.6
[M+HCOO]- 252.99876 153.2
[M+CH3COO]- 267.01441 180.0
[M+Na-2H]- 228.97523 138.2
[M]+ 208.00001 139.5
[M]- 208.00111 139.5
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.