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

39
Patents

229.01419 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02147 145.2
[M+Na]+ 252.00341 153.8
[M-H]- 228.00691 149.0
[M+NH4]+ 247.04801 163.4
[M+K]+ 267.97735 146.9
[M+H-H2O]+ 212.01145 144.9
[M+HCOO]- 274.01239 166.9
[M+CH3COO]- 288.02804 181.9
[M+Na-2H]- 249.98886 152.3
[M]+ 229.01364 148.9
[M]- 229.01474 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