CID 45096679

2803861-37-0

Structural Information

Molecular Formula
C13H16N2
SMILES
CC1=CC=C(C=C1)C2(CCNCC2)C#N
InChI
InChI=1S/C13H16N2/c1-11-2-4-12(5-3-11)13(10-14)6-8-15-9-7-13/h2-5,15H,6-9H2,1H3
InChIKey
YJPRTJBXMSFKAH-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)piperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.13135 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.138626 147.5
[M+Na]+ 223.120568 156.0
[M-H]- 199.124074 150.1
[M+NH4]+ 218.165173 164.4
[M+K]+ 239.094508 149.5
[M+H-H2O]+ 183.128610 134.1
[M+HCOO]- 245.129551 162.2
[M+CH3COO]- 259.145201 157.5
[M+Na-2H]- 221.106016 152.6
[M]+ 200.13080142 136.8
[M]- 200.13189858 136.8
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