CID 12098

(iodomethyl)benzene

Structural Information

Molecular Formula
C7H7I
SMILES
C1=CC=C(C=C1)CI
InChI
InChI=1S/C7H7I/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
XJTQJERLRPWUGL-UHFFFAOYSA-N
Compound name
iodomethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

12367
Patents

217.95924 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.96652 127.9
[M+Na]+ 240.94846 128.8
[M-H]- 216.95196 124.5
[M+NH4]+ 235.99306 145.5
[M+K]+ 256.92240 133.0
[M+H-H2O]+ 200.95650 119.1
[M+HCOO]- 262.95744 147.6
[M+CH3COO]- 276.97309 177.6
[M+Na-2H]- 238.93391 124.6
[M]+ 217.95869 124.6
[M]- 217.95979 124.6
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

No patent data available for this compound.