CID 3495743

2,3,5-triiodobenzyl alcohol

Structural Information

Molecular Formula
C7H5I3O
SMILES
C1=C(C=C(C(=C1CO)I)I)I
InChI
InChI=1S/C7H5I3O/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3H2
InChIKey
KFZNKUWVRXKLJP-UHFFFAOYSA-N
Compound name
(2,3,5-triiodophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

485.7475 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.75478 150.0
[M+Na]+ 508.73672 138.8
[M-H]- 484.74022 139.9
[M+NH4]+ 503.78132 153.9
[M+K]+ 524.71066 152.3
[M+H-H2O]+ 468.74476 138.6
[M+HCOO]- 530.74570 155.4
[M+CH3COO]- 544.76135 217.3
[M+Na-2H]- 506.72217 136.0
[M]+ 485.74695 144.2
[M]- 485.74805 144.2
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