CID 5105372

2-chloro-3-(4-nitrophenyl)propionaldehyde

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
C1=CC(=CC=C1CC(C=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO3/c10-8(6-12)5-7-1-3-9(4-2-7)11(13)14/h1-4,6,8H,5H2
InChIKey
HLWJRKYWLUZVJK-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-nitrophenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

213.01927 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.026546 142.5
[M+Na]+ 236.008488 150.1
[M-H]- 212.011994 146.0
[M+NH4]+ 231.053093 161.0
[M+K]+ 251.982428 143.0
[M+H-H2O]+ 196.016530 142.3
[M+HCOO]- 258.017471 163.1
[M+CH3COO]- 272.033121 179.4
[M+Na-2H]- 233.993936 148.8
[M]+ 213.01872142 143.8
[M]- 213.01981858 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe