CID 95172

Benzyl iodoacetate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

275.96472 Da
Monoisotopic Mass

2.6
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

literature stripe

Patent stripe

patents stripe