CID 70878360

2-iodo-6-methylbenzonitrile

Structural Information

Molecular Formula
C8H6IN
SMILES
CC1=C(C(=CC=C1)I)C#N
InChI
InChI=1S/C8H6IN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3
InChIKey
LEINJSWHIYDUNA-UHFFFAOYSA-N
Compound name
2-iodo-6-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

242.9545 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.961776 135.0
[M+Na]+ 265.943718 139.8
[M-H]- 241.947224 132.6
[M+NH4]+ 260.988323 150.5
[M+K]+ 281.917658 142.0
[M+H-H2O]+ 225.951760 120.7
[M+HCOO]- 287.952701 151.4
[M+CH3COO]- 301.968351 195.3
[M+Na-2H]- 263.929166 130.6
[M]+ 242.95395142 128.3
[M]- 242.95504858 128.3
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

patents stripe