CID 130925032

2-(3-iodophenyl)propanal

Structural Information

Molecular Formula
C9H9IO
SMILES
CC(C=O)C1=CC(=CC=C1)I
InChI
InChI=1S/C9H9IO/c1-7(6-11)8-3-2-4-9(10)5-8/h2-7H,1H3
InChIKey
HLEFHBSZFVECTP-UHFFFAOYSA-N
Compound name
2-(3-iodophenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

259.96982 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.977096 139.2
[M+Na]+ 282.959038 140.2
[M-H]- 258.962544 135.9
[M+NH4]+ 278.003643 155.4
[M+K]+ 298.932978 144.2
[M+H-H2O]+ 242.967080 130.1
[M+HCOO]- 304.968021 157.7
[M+CH3COO]- 318.983671 186.1
[M+Na-2H]- 280.944486 132.9
[M]+ 259.96927142 137.1
[M]- 259.97036858 137.1
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