CID 12557203

4-iodo-3-methylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
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

literature stripe

Patent stripe

patents stripe