CID 182114

5-fluoro-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H7FO2
SMILES
CC1=C(C=C(C=C1)F)C(=O)O
InChI
InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
JVBLXLBINTYFPR-UHFFFAOYSA-N
Compound name
5-fluoro-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

865
Patents

154.04301 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.05029 129.7
[M+Na]+ 177.03223 141.8
[M+NH4]+ 172.07683 137.4
[M+K]+ 193.00617 136.5
[M-H]- 153.03573 129.7
[M+Na-2H]- 175.01768 135.5
[M]+ 154.04246 131.2
[M]- 154.04356 131.2
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