CID 42300

3-iodobenzyl alcohol

Structural Information

Molecular Formula
C7H7IO
SMILES
C1=CC(=CC(=C1)I)CO
InChI
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKey
QGCCNWSXJHGUNL-UHFFFAOYSA-N
Compound name
(3-iodophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1135
Patents

233.95416 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.96144 133.2
[M+Na]+ 256.94338 134.5
[M-H]- 232.94688 128.8
[M+NH4]+ 251.98798 149.8
[M+K]+ 272.91732 138.3
[M+H-H2O]+ 216.95142 124.6
[M+HCOO]- 278.95236 151.7
[M+CH3COO]- 292.96801 177.9
[M+Na-2H]- 254.92883 128.5
[M]+ 233.95361 129.8
[M]- 233.95471 129.8
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