CID 19141

3-amino-2-methyl-5-nitrobenzamide

Structural Information

Molecular Formula
C8H9N3O3
SMILES
CC1=C(C=C(C=C1N)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C8H9N3O3/c1-4-6(8(10)12)2-5(11(13)14)3-7(4)9/h2-3H,9H2,1H3,(H2,10,12)
InChIKey
RBLRQBGOUCRKRT-UHFFFAOYSA-N
Compound name
3-amino-2-methyl-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1259
Patents

195.06439 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.071666 137.0
[M+Na]+ 218.053608 144.5
[M-H]- 194.057114 140.6
[M+NH4]+ 213.098213 154.8
[M+K]+ 234.027548 138.8
[M+H-H2O]+ 178.061650 135.5
[M+HCOO]- 240.062591 163.1
[M+CH3COO]- 254.078241 183.1
[M+Na-2H]- 216.039056 142.0
[M]+ 195.06384142 133.0
[M]- 195.06493858 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe