CID 735832

20567-38-8

Structural Information

Molecular Formula
C11H11NO6
SMILES
COC1=C(C=C(C(=C1)/C=C/C(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKey
BZIRMMAJZSOLEW-ONEGZZNKSA-N
Compound name
(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

253.05864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.065916 151.3
[M+Na]+ 276.047858 158.8
[M-H]- 252.051364 154.1
[M+NH4]+ 271.092463 167.0
[M+K]+ 292.021798 153.3
[M+H-H2O]+ 236.055900 149.7
[M+HCOO]- 298.056841 175.0
[M+CH3COO]- 312.072491 185.8
[M+Na-2H]- 274.033306 156.1
[M]+ 253.05809142 153.5
[M]- 253.05918858 153.5
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