CID 10176716

314020-53-6

Structural Information

Molecular Formula
C14H16N2
SMILES
CCC1=CC(=CC(=C1C(C#N)C#N)CC)C
InChI
InChI=1S/C14H16N2/c1-4-11-6-10(3)7-12(5-2)14(11)13(8-15)9-16/h6-7,13H,4-5H2,1-3H3
InChIKey
CITFOMZNPLOATQ-UHFFFAOYSA-N
Compound name
2-(2,6-diethyl-4-methylphenyl)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

212.13135 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.13863 158.5
[M+Na]+ 235.12057 168.5
[M-H]- 211.12407 162.3
[M+NH4]+ 230.16517 171.4
[M+K]+ 251.09451 164.5
[M+H-H2O]+ 195.12861 143.8
[M+HCOO]- 257.12955 170.3
[M+CH3COO]- 271.14520 221.8
[M+Na-2H]- 233.10602 158.9
[M]+ 212.13080 151.8
[M]- 212.13190 151.8
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