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]+ 352.21184 188.6
[M+Na]+ 374.19378 193.2
[M-H]- 350.19728 191.3
[M+NH4]+ 369.23838 201.3
[M+K]+ 390.16772 186.2
[M+H-H2O]+ 334.20182 185.2
[M+HCOO]- 396.20276 211.6
[M+CH3COO]- 410.21841 211.4
[M+Na-2H]- 372.17923 190.5
[M]+ 351.20401 195.6
[M]- 351.20511 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.