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 174.8
[M+Na]+ 283.09725 185.1
[M-H]- 259.10075 178.6
[M+NH4]+ 278.14185 186.9
[M+K]+ 299.07119 180.0
[M+H-H2O]+ 243.10529 160.9
[M+HCOO]- 305.10623 182.0
[M+CH3COO]- 319.12188 225.3
[M+Na-2H]- 281.08270 175.8
[M]+ 260.10748 168.9
[M]- 260.10858 168.9
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

patents stripe