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

13
Patents

200.03073 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.038006 138.4
[M+Na]+ 223.019948 146.3
[M-H]- 199.023454 139.6
[M+NH4]+ 218.064553 157.5
[M+K]+ 238.993888 142.9
[M+H-H2O]+ 183.027990 132.0
[M+HCOO]- 245.028931 154.7
[M+CH3COO]- 259.044581 180.3
[M+Na-2H]- 221.005396 140.4
[M]+ 200.03018142 139.4
[M]- 200.03127858 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