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

10
Patents

213.01927 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02655 140.3
[M+Na]+ 236.00849 154.3
[M+NH4]+ 231.05309 148.7
[M+K]+ 251.98243 150.3
[M-H]- 212.01199 143.3
[M+Na-2H]- 233.99394 146.9
[M]+ 213.01872 143.3
[M]- 213.01982 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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