CID 246682

3-fluoro-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H7FO2
SMILES
CC1=C(C=CC=C1F)C(=O)O
InChI
InChI=1S/C8H7FO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey
XMKZAIHFVHJGPV-UHFFFAOYSA-N
Compound name
3-fluoro-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

664
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 126.3
[M+Na]+ 177.03223 135.7
[M-H]- 153.03573 128.1
[M+NH4]+ 172.07683 147.1
[M+K]+ 193.00617 133.7
[M+H-H2O]+ 137.04027 120.7
[M+HCOO]- 199.04121 148.4
[M+CH3COO]- 213.05686 174.6
[M+Na-2H]- 175.01768 131.5
[M]+ 154.04246 125.2
[M]- 154.04356 125.2
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