CID 23714

Methyl 3-amino-2,5-dichlorobenzoate

Structural Information

Molecular Formula
C8H7Cl2NO2
SMILES
COC(=O)C1=C(C(=CC(=C1)Cl)N)Cl
InChI
InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3
InChIKey
DTSSCQVCVYZGSI-UHFFFAOYSA-N
Compound name
methyl 3-amino-2,5-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1081
Patents

218.98538 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.992656 140.3
[M+Na]+ 241.974598 151.2
[M-H]- 217.978104 143.8
[M+NH4]+ 237.019203 160.2
[M+K]+ 257.948538 146.7
[M+H-H2O]+ 201.982640 136.9
[M+HCOO]- 263.983581 155.7
[M+CH3COO]- 277.999231 187.8
[M+Na-2H]- 239.960046 143.7
[M]+ 218.98483142 143.8
[M]- 218.98592858 143.8
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