CID 601165

Methyl 2-methyl-3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

689
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 138.0
[M+Na]+ 218.04238 151.1
[M+NH4]+ 213.08698 145.5
[M+K]+ 234.01632 148.7
[M-H]- 194.04588 140.5
[M+Na-2H]- 216.02783 143.7
[M]+ 195.05261 140.3
[M]- 195.05371 140.3
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