CID 13938018

2-(2-chloroethoxy)-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C=O)OCCCl
InChI
InChI=1S/C9H8ClNO4/c10-3-4-15-9-2-1-8(11(13)14)5-7(9)6-12/h1-2,5-6H,3-4H2
InChIKey
JXNLLPVALFMECS-UHFFFAOYSA-N
Compound name
2-(2-chloroethoxy)-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

229.01419 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.021466 145.2
[M+Na]+ 252.003408 153.8
[M-H]- 228.006914 149.0
[M+NH4]+ 247.048013 163.4
[M+K]+ 267.977348 146.9
[M+H-H2O]+ 212.011450 144.9
[M+HCOO]- 274.012391 166.9
[M+CH3COO]- 288.028041 181.9
[M+Na-2H]- 249.988856 152.3
[M]+ 229.01364142 148.9
[M]- 229.01473858 148.9
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