CID 3018970

4,5-bis(hexyloxy)-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C19H29NO5
SMILES
CCCCCCOC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OCCCCCC
InChI
InChI=1S/C19H29NO5/c1-3-5-7-9-11-24-18-13-16(15-21)17(20(22)23)14-19(18)25-12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKey
QAHWYUZOCUJCSW-UHFFFAOYSA-N
Compound name
4,5-dihexoxy-2-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.20456 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.211836 188.6
[M+Na]+ 374.193778 193.2
[M-H]- 350.197284 191.3
[M+NH4]+ 369.238383 201.3
[M+K]+ 390.167718 186.2
[M+H-H2O]+ 334.201820 185.2
[M+HCOO]- 396.202761 211.6
[M+CH3COO]- 410.218411 211.4
[M+Na-2H]- 372.179226 190.5
[M]+ 351.20401142 195.6
[M]- 351.20510858 195.6
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

No patent data available for this compound.