CID 53403920

3-(2-chloro-4-fluorophenyl)propanal

Structural Information

Molecular Formula
C9H8ClFO
SMILES
C1=CC(=C(C=C1F)Cl)CCC=O
InChI
InChI=1S/C9H8ClFO/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-6H,1-2H2
InChIKey
JXLJCXPSRHOYAZ-UHFFFAOYSA-N
Compound name
3-(2-chloro-4-fluorophenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

186.02477 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03205 132.7
[M+Na]+ 209.01399 143.2
[M-H]- 185.01749 135.4
[M+NH4]+ 204.05859 153.9
[M+K]+ 224.98793 138.8
[M+H-H2O]+ 169.02203 127.5
[M+HCOO]- 231.02297 152.2
[M+CH3COO]- 245.03862 181.3
[M+Na-2H]- 206.99944 138.7
[M]+ 186.02422 135.0
[M]- 186.02532 135.0
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