CID 776741

2-{[(4-fluorophenyl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C9H9FO2S
SMILES
C1=CC(=CC=C1CSCC(=O)O)F
InChI
InChI=1S/C9H9FO2S/c10-8-3-1-7(2-4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
ORCMGWGLMCFUIA-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

200.03073 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03801 138.4
[M+Na]+ 223.01995 146.3
[M-H]- 199.02345 139.6
[M+NH4]+ 218.06455 157.5
[M+K]+ 238.99389 142.9
[M+H-H2O]+ 183.02799 132.0
[M+HCOO]- 245.02893 154.7
[M+CH3COO]- 259.04458 180.3
[M+Na-2H]- 221.00540 140.4
[M]+ 200.03018 139.4
[M]- 200.03128 139.4
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