CID 59645472

Methyl 2-amino-6-chloro-3-nitrobenzoate

Structural Information

Molecular Formula
C8H7ClN2O4
SMILES
COC(=O)C1=C(C=CC(=C1N)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H7ClN2O4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,10H2,1H3
InChIKey
VKAANPGYTOPKLN-UHFFFAOYSA-N
Compound name
methyl 2-amino-6-chloro-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

230.00943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.016706 143.7
[M+Na]+ 252.998648 152.5
[M-H]- 229.002154 147.5
[M+NH4]+ 248.043253 161.5
[M+K]+ 268.972588 145.9
[M+H-H2O]+ 213.006690 143.6
[M+HCOO]- 275.007631 165.2
[M+CH3COO]- 289.023281 184.1
[M+Na-2H]- 250.984096 148.9
[M]+ 230.00888142 144.9
[M]- 230.00997858 144.9
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