CID 16005484

120511-72-0

Structural Information

Molecular Formula
C15H18N2
SMILES
CC1=CC(=CC(=C1)C(C)(C)C#N)C(C)(C)C#N
InChI
InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
InChIKey
SJECEXNMZXMXNE-UHFFFAOYSA-N
Compound name
2-[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

226.147 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.15428 170.5
[M+Na]+ 249.13622 179.9
[M-H]- 225.13972 174.3
[M+NH4]+ 244.18082 182.8
[M+K]+ 265.11016 176.5
[M+H-H2O]+ 209.14426 156.0
[M+HCOO]- 271.14520 180.5
[M+CH3COO]- 285.16085 223.0
[M+Na-2H]- 247.12167 171.7
[M]+ 226.14645 163.3
[M]- 226.14755 163.3
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