CID 292481

2,3,5,6-tetramethyl-1,4-benzenediacetonitrile

Structural Information

Molecular Formula
C14H16N2
SMILES
CC1=C(C(=C(C(=C1CC#N)C)C)CC#N)C
InChI
InChI=1S/C14H16N2/c1-9-10(2)14(6-8-16)12(4)11(3)13(9)5-7-15/h5-6H2,1-4H3
InChIKey
CDHFCWXYLKPCJG-UHFFFAOYSA-N
Compound name
2-[4-(cyanomethyl)-2,3,5,6-tetramethylphenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

212.13135 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.13863 155.7
[M+Na]+ 235.12057 166.9
[M-H]- 211.12407 160.1
[M+NH4]+ 230.16517 169.0
[M+K]+ 251.09451 163.1
[M+H-H2O]+ 195.12861 141.5
[M+HCOO]- 257.12955 168.2
[M+CH3COO]- 271.14520 222.8
[M+Na-2H]- 233.10602 156.2
[M]+ 212.13080 150.0
[M]- 212.13190 150.0
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