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]+ 209.007836 138.1
[M+Na]+ 230.989778 146.6
[M-H]- 206.993284 139.0
[M+NH4]+ 226.034383 157.3
[M+K]+ 246.963718 145.5
[M+H-H2O]+ 190.997820 131.6
[M+HCOO]- 252.998761 153.2
[M+CH3COO]- 267.014411 180.0
[M+Na-2H]- 228.975226 138.2
[M]+ 208.00001142 139.5
[M]- 208.00110858 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.