CID 3854120

3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile

Structural Information

Molecular Formula
C14H17N3O2
SMILES
COC1=CC=CC=C1N2CCN(CC2)C(=O)CC#N
InChI
InChI=1S/C14H17N3O2/c1-19-13-5-3-2-4-12(13)16-8-10-17(11-9-16)14(18)6-7-15/h2-5H,6,8-11H2,1H3
InChIKey
PKMKVXDYKKWNJW-UHFFFAOYSA-N
Compound name
3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.13208 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 157.2
[M+Na]+ 282.12130 164.5
[M-H]- 258.12480 158.9
[M+NH4]+ 277.16590 169.1
[M+K]+ 298.09524 160.4
[M+H-H2O]+ 242.12934 141.5
[M+HCOO]- 304.13028 170.9
[M+CH3COO]- 318.14593 206.1
[M+Na-2H]- 280.10675 159.6
[M]+ 259.13153 149.9
[M]- 259.13263 149.9
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

No patent data available for this compound.