CID 63794963

2377031-63-3

Structural Information

Molecular Formula
C8H8FNO2
SMILES
C1=CC(=C(C=C1CN)C(=O)O)F
InChI
InChI=1S/C8H8FNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,4,10H2,(H,11,12)
InChIKey
MRWVGZMQZGQDPB-UHFFFAOYSA-N
Compound name
5-(aminomethyl)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

169.05391 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06119 131.8
[M+Na]+ 192.04313 140.2
[M-H]- 168.04663 132.9
[M+NH4]+ 187.08773 151.3
[M+K]+ 208.01707 137.7
[M+H-H2O]+ 152.05117 125.5
[M+HCOO]- 214.05211 154.1
[M+CH3COO]- 228.06776 178.9
[M+Na-2H]- 190.02858 136.0
[M]+ 169.05336 128.8
[M]- 169.05446 128.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe