CID 96657

4-iodobenzaldehyde

Structural Information

Molecular Formula
C7H5IO
SMILES
C1=CC(=CC=C1C=O)I
InChI
InChI=1S/C7H5IO/c8-7-3-1-6(5-9)2-4-7/h1-5H
InChIKey
NIEBHDXUIJSHSL-UHFFFAOYSA-N
Compound name
4-iodobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2800
Patents

231.9385 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.94578 129.5
[M+Na]+ 254.92772 131.6
[M-H]- 230.93122 126.5
[M+NH4]+ 249.97232 146.8
[M+K]+ 270.90166 135.7
[M+H-H2O]+ 214.93576 120.8
[M+HCOO]- 276.93670 149.7
[M+CH3COO]- 290.95235 179.6
[M+Na-2H]- 252.91317 125.5
[M]+ 231.93795 127.3
[M]- 231.93905 127.3
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