CID 16213806

4-butoxy-3-nitrobenzaldehyde

Structural Information

Molecular Formula
C11H13NO4
SMILES
CCCCOC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO4/c1-2-3-6-16-11-5-4-9(8-13)7-10(11)12(14)15/h4-5,7-8H,2-3,6H2,1H3
InChIKey
XWQYYXDQELBGLI-UHFFFAOYSA-N
Compound name
4-butoxy-3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

223.08446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 147.9
[M+Na]+ 246.07368 155.3
[M-H]- 222.07718 151.8
[M+NH4]+ 241.11828 165.6
[M+K]+ 262.04762 149.6
[M+H-H2O]+ 206.08172 146.2
[M+HCOO]- 268.08266 173.6
[M+CH3COO]- 282.09831 184.1
[M+Na-2H]- 244.05913 154.6
[M]+ 223.08391 150.3
[M]- 223.08501 150.3
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