CID 5128

2-iodotoluene

Structural Information

Molecular Formula
C7H7I
SMILES
CC1=CC=CC=C1I
InChI
InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey
RINOYHWVBUKAQE-UHFFFAOYSA-N
Compound name
1-iodo-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

7665
Patents

217.95924 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.96652 126.7
[M+Na]+ 240.94846 133.5
[M+NH4]+ 235.99306 132.6
[M+K]+ 256.92240 129.5
[M-H]- 216.95196 123.9
[M+Na-2H]- 238.93391 123.0
[M]+ 217.95869 126.0
[M]- 217.95979 126.0
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