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

76
Patents

275.96472 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.971996 145.5
[M+Na]+ 298.953938 145.5
[M-H]- 274.957444 141.8
[M+NH4]+ 293.998543 160.7
[M+K]+ 314.927878 150.0
[M+H-H2O]+ 258.961980 135.9
[M+HCOO]- 320.962921 164.2
[M+CH3COO]- 334.978571 186.2
[M+Na-2H]- 296.939386 139.5
[M]+ 275.96417142 144.2
[M]- 275.96526858 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