CID 10468663

5375-00-8

Structural Information

Molecular Formula
C10H13IO
SMILES
C1=CC=C(C=C1)COCCCI
InChI
InChI=1S/C10H13IO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
YWWINYLTVDEBAA-UHFFFAOYSA-N
Compound name
3-iodopropoxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

276.0011 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.00838 147.6
[M+Na]+ 298.99032 147.1
[M-H]- 274.99382 143.5
[M+NH4]+ 294.03492 162.9
[M+K]+ 314.96426 151.0
[M+H-H2O]+ 258.99836 137.8
[M+HCOO]- 320.99930 166.4
[M+CH3COO]- 335.01495 188.0
[M+Na-2H]- 296.97577 142.3
[M]+ 276.00055 146.6
[M]- 276.00165 146.6
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