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]+ 224.091736 147.9
[M+Na]+ 246.073678 155.3
[M-H]- 222.077184 151.8
[M+NH4]+ 241.118283 165.6
[M+K]+ 262.047618 149.6
[M+H-H2O]+ 206.081720 146.2
[M+HCOO]- 268.082661 173.6
[M+CH3COO]- 282.098311 184.1
[M+Na-2H]- 244.059126 154.6
[M]+ 223.08391142 150.3
[M]- 223.08500858 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