CID 28974171

2-amino-4-chloro-3-fluorobenzoic acid

Structural Information

Molecular Formula
C7H5ClFNO2
SMILES
C1=CC(=C(C(=C1C(=O)O)N)F)Cl
InChI
InChI=1S/C7H5ClFNO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12)
InChIKey
AHROQQNUCNZNTI-UHFFFAOYSA-N
Compound name
2-amino-4-chloro-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

188.99928 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.006556 132.2
[M+Na]+ 211.988498 142.8
[M-H]- 187.992004 133.7
[M+NH4]+ 207.033103 152.0
[M+K]+ 227.962438 138.5
[M+H-H2O]+ 171.996540 127.4
[M+HCOO]- 233.997481 150.4
[M+CH3COO]- 248.013131 181.0
[M+Na-2H]- 209.973946 135.8
[M]+ 188.99873142 131.3
[M]- 188.99982858 131.3
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