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]+ 231.01671 143.7
[M+Na]+ 252.99865 152.5
[M-H]- 229.00215 147.5
[M+NH4]+ 248.04325 161.5
[M+K]+ 268.97259 145.9
[M+H-H2O]+ 213.00669 143.6
[M+HCOO]- 275.00763 165.2
[M+CH3COO]- 289.02328 184.1
[M+Na-2H]- 250.98410 148.9
[M]+ 230.00888 144.9
[M]- 230.00998 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