CID 3625571

5-chloro-2-isopropyl-2-phenylvaleronitrile

Structural Information

Molecular Formula
C14H18ClN
SMILES
CC(C)C(CCCCl)(C#N)C1=CC=CC=C1
InChI
InChI=1S/C14H18ClN/c1-12(2)14(11-16,9-6-10-15)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-10H2,1-2H3
InChIKey
ZEBBBMKDBQGOBI-UHFFFAOYSA-N
Compound name
5-chloro-2-phenyl-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

235.11278 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12006 154.5
[M+Na]+ 258.10200 166.7
[M+NH4]+ 253.14660 159.9
[M+K]+ 274.07594 156.1
[M-H]- 234.10550 149.4
[M+Na-2H]- 256.08745 158.7
[M]+ 235.11223 154.4
[M]- 235.11333 154.4
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