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
3
Annotation Hits

1
References

1036
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 138.9
[M+Na]+ 284.93829 140.3
[M-H]- 260.94179 135.9
[M+NH4]+ 279.98289 155.1
[M+K]+ 300.91223 145.1
[M+H-H2O]+ 244.94633 129.9
[M+HCOO]- 306.94727 158.0
[M+CH3COO]- 320.96292 184.5
[M+Na-2H]- 282.92374 133.1
[M]+ 261.94852 137.7
[M]- 261.94962 137.7
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