CID 224172

Methyl 2-acetamido-5-nitrobenzoate

Structural Information

Molecular Formula
C10H10N2O5
SMILES
CC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C10H10N2O5/c1-6(13)11-9-4-3-7(12(15)16)5-8(9)10(14)17-2/h3-5H,1-2H3,(H,11,13)
InChIKey
HAKPLTBAUCAFMV-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

238.05898 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.066256 147.5
[M+Na]+ 261.048198 154.0
[M-H]- 237.051704 151.6
[M+NH4]+ 256.092803 164.0
[M+K]+ 277.022138 149.5
[M+H-H2O]+ 221.056240 145.6
[M+HCOO]- 283.057181 172.9
[M+CH3COO]- 297.072831 187.1
[M+Na-2H]- 259.033646 153.0
[M]+ 238.05843142 147.9
[M]- 238.05952858 147.9
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