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

21
Patents

260.10803 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.115306 174.8
[M+Na]+ 283.097248 185.1
[M-H]- 259.100754 178.6
[M+NH4]+ 278.141853 186.9
[M+K]+ 299.071188 180.0
[M+H-H2O]+ 243.105290 160.9
[M+HCOO]- 305.106231 182.0
[M+CH3COO]- 319.121881 225.3
[M+Na-2H]- 281.082696 175.8
[M]+ 260.10748142 168.9
[M]- 260.10857858 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