CID 58483287

3-(aminomethyl)-2,6-dichlorobenzoic acid hydrochloride

Structural Information

Molecular Formula
C8H7Cl2NO2
SMILES
C1=CC(=C(C(=C1CN)Cl)C(=O)O)Cl
InChI
InChI=1S/C8H7Cl2NO2/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2H,3,11H2,(H,12,13)
InChIKey
LUCVJNNSEQBUMY-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-2,6-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

218.98538 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.99266 140.4
[M+Na]+ 241.97460 150.8
[M-H]- 217.97810 142.5
[M+NH4]+ 237.01920 159.5
[M+K]+ 257.94854 145.4
[M+H-H2O]+ 201.98264 137.4
[M+HCOO]- 263.98358 154.3
[M+CH3COO]- 277.99923 186.1
[M+Na-2H]- 239.96005 143.4
[M]+ 218.98483 142.2
[M]- 218.98593 142.2
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

patents stripe