CID 258316

Vufb-8981

Structural Information

Molecular Formula
C14H19N3
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCC#N
InChI
InChI=1S/C14H19N3/c1-13-5-2-3-6-14(13)17-11-9-16(10-12-17)8-4-7-15/h2-3,5-6H,4,8-12H2,1H3
InChIKey
HUSFKEDGBZBKTQ-UHFFFAOYSA-N
Compound name
3-[4-(2-methylphenyl)piperazin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

229.1579 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.16518 151.1
[M+Na]+ 252.14712 158.6
[M-H]- 228.15062 152.8
[M+NH4]+ 247.19172 164.4
[M+K]+ 268.12106 153.5
[M+H-H2O]+ 212.15516 135.6
[M+HCOO]- 274.15610 165.2
[M+CH3COO]- 288.17175 202.9
[M+Na-2H]- 250.13257 154.6
[M]+ 229.15735 142.7
[M]- 229.15845 142.7
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