CID 58866270

Methyl 2-methoxy-4-methyl-5-nitrobenzoate

Structural Information

Molecular Formula
C10H11NO5
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])C(=O)OC)OC
InChI
InChI=1S/C10H11NO5/c1-6-4-9(15-2)7(10(12)16-3)5-8(6)11(13)14/h4-5H,1-3H3
InChIKey
NWXJRVZVIWNIHJ-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-4-methyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

225.06372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07100 144.7
[M+Na]+ 248.05294 153.1
[M-H]- 224.05644 149.2
[M+NH4]+ 243.09754 162.6
[M+K]+ 264.02688 148.8
[M+H-H2O]+ 208.06098 143.5
[M+HCOO]- 270.06192 170.0
[M+CH3COO]- 284.07757 184.3
[M+Na-2H]- 246.03839 150.4
[M]+ 225.06317 147.8
[M]- 225.06427 147.8
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