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

9516
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

literature stripe

Patent stripe

patents stripe