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

40
Patents

210.06406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.071336 141.2
[M+Na]+ 233.053278 149.2
[M-H]- 209.056784 145.3
[M+NH4]+ 228.097883 159.1
[M+K]+ 249.027218 144.1
[M+H-H2O]+ 193.061320 139.9
[M+HCOO]- 255.062261 167.0
[M+CH3COO]- 269.077911 183.3
[M+Na-2H]- 231.038726 146.5
[M]+ 210.06351142 140.8
[M]- 210.06460858 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