CID 10868446

1-(2-iodoethynyl)-4-methylbenzene

Structural Information

Molecular Formula
C9H7I
SMILES
CC1=CC=C(C=C1)C#CI
InChI
InChI=1S/C9H7I/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,1H3
InChIKey
IWVHHJABVBKPQY-UHFFFAOYSA-N
Compound name
1-(2-iodoethynyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

241.95924 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.96652 135.0
[M+Na]+ 264.94846 139.5
[M-H]- 240.95196 131.2
[M+NH4]+ 259.99306 150.2
[M+K]+ 280.92240 140.5
[M+H-H2O]+ 224.95650 121.1
[M+HCOO]- 286.95744 149.2
[M+CH3COO]- 300.97309 190.2
[M+Na-2H]- 262.93391 130.3
[M]+ 241.95869 127.5
[M]- 241.95979 127.5
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