CID 141645

1-iodo-2,3-dimethylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

600
Patents

231.9749 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.98218 131.1
[M+Na]+ 254.96412 138.0
[M+NH4]+ 250.00872 136.9
[M+K]+ 270.93806 134.0
[M-H]- 230.96762 128.3
[M+Na-2H]- 252.94957 126.9
[M]+ 231.97435 130.4
[M]- 231.97545 130.4
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