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]+ 232.144436 152.1
[M+Na]+ 254.126378 159.3
[M-H]- 230.129884 152.9
[M+NH4]+ 249.170983 164.6
[M+K]+ 270.100318 154.6
[M+H-H2O]+ 214.134420 137.1
[M+HCOO]- 276.135361 164.5
[M+CH3COO]- 290.151011 200.6
[M+Na-2H]- 252.111826 154.5
[M]+ 231.13661142 142.4
[M]- 231.13770858 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.