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

12415
Patents

217.95924 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.966516 127.9
[M+Na]+ 240.948458 128.8
[M-H]- 216.951964 124.5
[M+NH4]+ 235.993063 145.5
[M+K]+ 256.922398 133.0
[M+H-H2O]+ 200.956500 119.1
[M+HCOO]- 262.957441 147.6
[M+CH3COO]- 276.973091 177.6
[M+Na-2H]- 238.933906 124.6
[M]+ 217.95869142 124.6
[M]- 217.95978858 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

literature stripe

Patent stripe

patents stripe