CID 3314122

Methyl 5-methyl-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

195.05316 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 137.7
[M+Na]+ 218.04238 145.8
[M-H]- 194.04588 142.1
[M+NH4]+ 213.08698 156.7
[M+K]+ 234.01632 141.2
[M+H-H2O]+ 178.05042 136.7
[M+HCOO]- 240.05136 163.2
[M+CH3COO]- 254.06701 178.0
[M+Na-2H]- 216.02783 144.4
[M]+ 195.05261 138.8
[M]- 195.05371 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