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

25
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 135.0
[M+Na]+ 265.94372 139.8
[M-H]- 241.94722 132.6
[M+NH4]+ 260.98832 150.5
[M+K]+ 281.91766 142.0
[M+H-H2O]+ 225.95176 120.7
[M+HCOO]- 287.95270 151.4
[M+CH3COO]- 301.96835 195.3
[M+Na-2H]- 263.92917 130.6
[M]+ 242.95395 128.3
[M]- 242.95505 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