CID 145424

3,5-difluorophenylacetic acid

Structural Information

Molecular Formula
C8H6F2O2
SMILES
C1=C(C=C(C=C1F)F)CC(=O)O
InChI
InChI=1S/C8H6F2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
InChIKey
IGGNSAVLXJKCNH-UHFFFAOYSA-N
Compound name
2-(3,5-difluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1689
Patents

172.03358 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04086 129.1
[M+Na]+ 195.02280 138.5
[M-H]- 171.02630 129.5
[M+NH4]+ 190.06740 149.1
[M+K]+ 210.99674 136.0
[M+H-H2O]+ 155.03084 122.4
[M+HCOO]- 217.03178 150.1
[M+CH3COO]- 231.04743 177.4
[M+Na-2H]- 193.00825 133.7
[M]+ 172.03303 126.8
[M]- 172.03413 126.8
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