CID 141915

Pentamethylphenylacetonitrile

Structural Information

Molecular Formula
C13H17N
SMILES
CC1=C(C(=C(C(=C1C)C)CC#N)C)C
InChI
InChI=1S/C13H17N/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H2,1-5H3
InChIKey
FJHYQRAQLGAUPF-UHFFFAOYSA-N
Compound name
2-(2,3,4,5,6-pentamethylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

187.1361 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.14338 139.6
[M+Na]+ 210.12532 151.9
[M-H]- 186.12882 144.2
[M+NH4]+ 205.16992 159.0
[M+K]+ 226.09926 148.5
[M+H-H2O]+ 170.13336 128.5
[M+HCOO]- 232.13430 159.5
[M+CH3COO]- 246.14995 201.8
[M+Na-2H]- 208.11077 142.6
[M]+ 187.13555 137.7
[M]- 187.13665 137.7
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