CID 16227070

2-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

Structural Information

Molecular Formula
C13H17N3O
SMILES
CN1CCN(CC1)C(C#N)C2=CC=C(C=C2)O
InChI
InChI=1S/C13H17N3O/c1-15-6-8-16(9-7-15)13(10-14)11-2-4-12(17)5-3-11/h2-5,13,17H,6-9H2,1H3
InChIKey
PMWBLBVQEKZKNT-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

231.13716 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 152.1
[M+Na]+ 254.12638 159.3
[M-H]- 230.12988 152.9
[M+NH4]+ 249.17098 164.6
[M+K]+ 270.10032 154.6
[M+H-H2O]+ 214.13442 137.1
[M+HCOO]- 276.13536 164.5
[M+CH3COO]- 290.15101 200.6
[M+Na-2H]- 252.11183 154.5
[M]+ 231.13661 142.4
[M]- 231.13771 142.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.