CID 21129904

Methyl 3-methyl-5-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

195.05316 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

patents stripe