CID 117280597

4-(aminomethyl)-2,5-difluorobenzoic acid hydrochloride

Structural Information

Molecular Formula
C8H7F2NO2
SMILES
C1=C(C(=CC(=C1F)C(=O)O)F)CN
InChI
InChI=1S/C8H7F2NO2/c9-6-2-5(8(12)13)7(10)1-4(6)3-11/h1-2H,3,11H2,(H,12,13)
InChIKey
NMIDAVTXBURAJJ-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-2,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.04448 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.05176 134.0
[M+Na]+ 210.03370 143.4
[M-H]- 186.03720 134.1
[M+NH4]+ 205.07830 153.0
[M+K]+ 226.00764 140.5
[M+H-H2O]+ 170.04174 127.0
[M+HCOO]- 232.04268 155.3
[M+CH3COO]- 246.05833 183.0
[M+Na-2H]- 208.01915 136.9
[M]+ 187.04393 130.2
[M]- 187.04503 130.2
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

No patent data available for this compound.