CID 76092

3-amino-4-chlorobenzoic acid

Structural Information

Molecular Formula
C7H6ClNO2
SMILES
C1=CC(=C(C=C1C(=O)O)N)Cl
InChI
InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey
DMGFVJVLVZOSOE-UHFFFAOYSA-N
Compound name
3-amino-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1229
Patents

171.00871 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.01599 130.3
[M+Na]+ 193.99793 142.9
[M+NH4]+ 189.04253 138.6
[M+K]+ 209.97187 137.6
[M-H]- 170.00143 132.0
[M+Na-2H]- 191.98338 136.6
[M]+ 171.00816 132.7
[M]- 171.00926 132.7
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