CID 3016857

Bis(2,6-dimethylphenyl)acetonitrile

Structural Information

Molecular Formula
C18H19N
SMILES
CC1=C(C(=CC=C1)C)C(C#N)C2=C(C=CC=C2C)C
InChI
InChI=1S/C18H19N/c1-12-7-5-8-13(2)17(12)16(11-19)18-14(3)9-6-10-15(18)4/h5-10,16H,1-4H3
InChIKey
VELLWTFWQTXZAU-UHFFFAOYSA-N
Compound name
2,2-bis(2,6-dimethylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.15175 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.159026 161.8
[M+Na]+ 272.140968 172.6
[M-H]- 248.144474 167.8
[M+NH4]+ 267.185573 177.9
[M+K]+ 288.114908 166.5
[M+H-H2O]+ 232.149010 148.5
[M+HCOO]- 294.149951 180.3
[M+CH3COO]- 308.165601 210.9
[M+Na-2H]- 270.126416 163.3
[M]+ 249.15120142 157.9
[M]- 249.15229858 157.9
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

No patent data available for this compound.