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
3
Annotation Hits

6
References

8094
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 126.4
[M+Na]+ 240.94846 128.3
[M-H]- 216.95196 123.5
[M+NH4]+ 235.99306 144.5
[M+K]+ 256.92240 132.6
[M+H-H2O]+ 200.95650 118.0
[M+HCOO]- 262.95744 146.3
[M+CH3COO]- 276.97309 178.6
[M+Na-2H]- 238.93391 122.6
[M]+ 217.95869 123.6
[M]- 217.95979 123.6
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.