CID 5960840

325732-94-3

Structural Information

Molecular Formula
C10H8F2O2S
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)SC(F)F
InChI
InChI=1S/C10H8F2O2S/c11-10(12)15-8-4-1-7(2-5-8)3-6-9(13)14/h1-6,10H,(H,13,14)/b6-3+
InChIKey
DSSGXNUPXGFLHD-ZZXKWVIFSA-N
Compound name
(E)-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

230.0213 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02858 144.5
[M+Na]+ 253.01052 152.0
[M-H]- 229.01402 144.2
[M+NH4]+ 248.05512 162.1
[M+K]+ 268.98446 147.8
[M+H-H2O]+ 213.01856 137.0
[M+HCOO]- 275.01950 158.5
[M+CH3COO]- 289.03515 185.4
[M+Na-2H]- 250.99597 144.3
[M]+ 230.02075 143.3
[M]- 230.02185 143.3
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