CID 12129621

3-iodo-4-methylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
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

literature stripe

Patent stripe

patents stripe