CID 19349384

120511-91-3

Structural Information

Molecular Formula
C15H17ClN2
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CCl)C(C)(C)C#N
InChI
InChI=1S/C15H17ClN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
InChIKey
HSNGPKBBTHINTG-UHFFFAOYSA-N
Compound name
2-[3-(chloromethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

260.10803 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11531 177.1
[M+Na]+ 283.09725 186.0
[M+NH4]+ 278.14185 177.9
[M+K]+ 299.07119 175.4
[M-H]- 259.10075 167.2
[M+Na-2H]- 281.08270 176.6
[M]+ 260.10748 174.7
[M]- 260.10858 174.7
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

patents stripe