CID 58213211

Methyl 2-amino-5-methyl-3-nitrobenzoate

Structural Information

Molecular Formula
C9H10N2O4
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])N)C(=O)OC
InChI
InChI=1S/C9H10N2O4/c1-5-3-6(9(12)15-2)8(10)7(4-5)11(13)14/h3-4H,10H2,1-2H3
InChIKey
BMVWWCPPMDIQTE-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

210.06406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 141.2
[M+Na]+ 233.05328 149.2
[M-H]- 209.05678 145.3
[M+NH4]+ 228.09788 159.1
[M+K]+ 249.02722 144.1
[M+H-H2O]+ 193.06132 139.9
[M+HCOO]- 255.06226 167.0
[M+CH3COO]- 269.07791 183.3
[M+Na-2H]- 231.03873 146.5
[M]+ 210.06351 140.8
[M]- 210.06461 140.8
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