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]+ 243.96178 135.8
[M+Na]+ 265.94372 142.4
[M+NH4]+ 260.98832 138.1
[M+K]+ 281.91766 135.7
[M-H]- 241.94722 126.5
[M+Na-2H]- 263.92917 130.1
[M]+ 242.95395 132.5
[M]- 242.95505 132.5
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