CID 80807

2-amino-3-chlorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1542
Patents

171.00871 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.015986 130.5
[M+Na]+ 193.997928 140.1
[M-H]- 170.001434 133.1
[M+NH4]+ 189.042533 150.9
[M+K]+ 209.971868 136.3
[M+H-H2O]+ 154.005970 126.5
[M+HCOO]- 216.006911 149.8
[M+CH3COO]- 230.022561 177.1
[M+Na-2H]- 191.983376 135.4
[M]+ 171.00816142 130.4
[M]- 171.00925858 130.4
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