CID 117867

26791-93-5

Structural Information

Molecular Formula
C10H11NO6
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC
InChI
InChI=1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3
InChIKey
SYYKLKHBZGFKOC-UHFFFAOYSA-N
Compound name
methyl 4,5-dimethoxy-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

141
Patents

241.05864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.065916 147.6
[M+Na]+ 264.047858 155.7
[M-H]- 240.051364 152.0
[M+NH4]+ 259.092463 164.6
[M+K]+ 280.021798 151.9
[M+H-H2O]+ 224.055900 146.0
[M+HCOO]- 286.056841 173.0
[M+CH3COO]- 300.072491 186.5
[M+Na-2H]- 262.033306 153.4
[M]+ 241.05809142 152.0
[M]- 241.05918858 152.0
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