CID 69258

Methyl 3-iodobenzoate

Structural Information

Molecular Formula
C8H7IO2
SMILES
COC(=O)C1=CC(=CC=C1)I
InChI
InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey
NPXOIGSBRLCOSD-UHFFFAOYSA-N
Compound name
methyl 3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

975
Patents

261.94907 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.95635 140.0
[M+Na]+ 284.93829 145.3
[M+NH4]+ 279.98289 144.2
[M+K]+ 300.91223 142.5
[M-H]- 260.94179 135.6
[M+Na-2H]- 282.92374 134.2
[M]+ 261.94852 138.4
[M]- 261.94962 138.4
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