CID 596477

Methyl 2-amino-6-nitrobenzoate

Structural Information

Molecular Formula
C8H8N2O4
SMILES
COC(=O)C1=C(C=CC=C1[N+](=O)[O-])N
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)7-5(9)3-2-4-6(7)10(12)13/h2-4H,9H2,1H3
InChIKey
NFPMHGVGDWXWRJ-UHFFFAOYSA-N
Compound name
methyl 2-amino-6-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

196.0484 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05568 136.9
[M+Na]+ 219.03762 144.4
[M-H]- 195.04112 140.8
[M+NH4]+ 214.08222 155.0
[M+K]+ 235.01156 139.5
[M+H-H2O]+ 179.04566 135.5
[M+HCOO]- 241.04660 163.0
[M+CH3COO]- 255.06225 179.0
[M+Na-2H]- 217.02307 143.4
[M]+ 196.04785 135.7
[M]- 196.04895 135.7
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