CID 12510118

2-iodoethyl benzoate

Structural Information

Molecular Formula
C9H9IO2
SMILES
C1=CC=C(C=C1)C(=O)OCCI
InChI
InChI=1S/C9H9IO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
HNQYNCREQXENCK-UHFFFAOYSA-N
Compound name
2-iodoethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

275.96472 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.97200 145.5
[M+Na]+ 298.95394 145.5
[M-H]- 274.95744 141.8
[M+NH4]+ 293.99854 160.7
[M+K]+ 314.92788 150.0
[M+H-H2O]+ 258.96198 135.9
[M+HCOO]- 320.96292 164.2
[M+CH3COO]- 334.97857 186.2
[M+Na-2H]- 296.93939 139.5
[M]+ 275.96417 144.2
[M]- 275.96527 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

No literature data available for this compound.

Patent stripe

patents stripe