CID 79621

Methyl 3-methyl-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

230
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

No literature data available for this compound.

Patent stripe

patents stripe