CID 4962728

5-ethoxy-4-methoxy-2-nitrobenzoic acid

Structural Information

Molecular Formula
C10H11NO6
SMILES
CCOC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKey
HVTHICJFQQKQDW-UHFFFAOYSA-N
Compound name
5-ethoxy-4-methoxy-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

241.05864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.065916 147.5
[M+Na]+ 264.047858 155.1
[M-H]- 240.051364 150.5
[M+NH4]+ 259.092463 163.8
[M+K]+ 280.021798 150.4
[M+H-H2O]+ 224.055900 146.1
[M+HCOO]- 286.056841 171.4
[M+CH3COO]- 300.072491 184.5
[M+Na-2H]- 262.033306 152.9
[M]+ 241.05809142 150.2
[M]- 241.05918858 150.2
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