CID 87896

4-methyl-3-nitrobenzamide

Structural Information

Molecular Formula
C8H8N2O3
SMILES
CC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
InChIKey
YEUGEQUFPMJGCD-UHFFFAOYSA-N
Compound name
4-methyl-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

187
Patents

180.0535 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 133.8
[M+Na]+ 203.042718 141.4
[M-H]- 179.046224 137.6
[M+NH4]+ 198.087323 152.6
[M+K]+ 219.016658 135.9
[M+H-H2O]+ 163.050760 132.6
[M+HCOO]- 225.051701 159.6
[M+CH3COO]- 239.067351 177.6
[M+Na-2H]- 201.028166 140.1
[M]+ 180.05295142 131.3
[M]- 180.05404858 131.3
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