CID 387703

Nsc681732

Structural Information

Molecular Formula
C20H20N4O2
SMILES
C1CN(CCN1C(C#N)C2=CC=C(C=C2)O)C(C#N)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H20N4O2/c21-13-19(15-1-5-17(25)6-2-15)23-9-11-24(12-10-23)20(14-22)16-3-7-18(26)8-4-16/h1-8,19-20,25-26H,9-12H2
InChIKey
FBVIADFSDASDEA-UHFFFAOYSA-N
Compound name
2-[4-[cyano-(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

348.15863 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16591 185.6
[M+Na]+ 371.14785 192.4
[M-H]- 347.15135 186.3
[M+NH4]+ 366.19245 190.2
[M+K]+ 387.12179 184.8
[M+H-H2O]+ 331.15589 167.3
[M+HCOO]- 393.15683 190.0
[M+CH3COO]- 407.17248 188.5
[M+Na-2H]- 369.13330 183.0
[M]+ 348.15808 172.8
[M]- 348.15918 172.8
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.