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 158.2
[M+Na]+ 258.10200 167.0
[M-H]- 234.10550 160.9
[M+NH4]+ 253.14660 175.1
[M+K]+ 274.07594 161.4
[M+H-H2O]+ 218.11004 146.5
[M+HCOO]- 280.11098 171.2
[M+CH3COO]- 294.12663 203.7
[M+Na-2H]- 256.08745 162.0
[M]+ 235.11223 155.5
[M]- 235.11333 155.5
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