CID 69097

2-iodo-1,3-dimethylbenzene

Structural Information

Molecular Formula
C8H9I
SMILES
CC1=C(C(=CC=C1)C)I
InChI
InChI=1S/C8H9I/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
InChIKey
QTUGGVBKWIYQSS-UHFFFAOYSA-N
Compound name
2-iodo-1,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

481
Patents

231.9749 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.982176 129.9
[M+Na]+ 254.964118 132.3
[M-H]- 230.967624 127.2
[M+NH4]+ 250.008723 147.7
[M+K]+ 270.938058 136.3
[M+H-H2O]+ 214.972160 121.5
[M+HCOO]- 276.973101 149.4
[M+CH3COO]- 290.988751 182.5
[M+Na-2H]- 252.949566 125.0
[M]+ 231.97435142 127.8
[M]- 231.97544858 127.8
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