CID 260927

Methyl 3-methyl-4-nitrobenzoate

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC1=C(C=CC(=C1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3
InChIKey
IEFONJKJLZFGKQ-UHFFFAOYSA-N
Compound name
methyl 3-methyl-4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

267
Patents

195.05316 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 137.7
[M+Na]+ 218.042378 145.8
[M-H]- 194.045884 142.1
[M+NH4]+ 213.086983 156.7
[M+K]+ 234.016318 141.2
[M+H-H2O]+ 178.050420 136.7
[M+HCOO]- 240.051361 163.2
[M+CH3COO]- 254.067011 178.0
[M+Na-2H]- 216.027826 144.4
[M]+ 195.05261142 138.8
[M]- 195.05370858 138.8
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