CID 3066626

110629-31-7

Structural Information

Molecular Formula
C27H31N5
SMILES
CC1=CC(=C(C(=N1)C)C#N)NCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H31N5/c1-21-19-26(25(20-28)22(2)30-21)29-13-14-31-15-17-32(18-16-31)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,19,27H,13-18H2,1-2H3,(H,29,30)
InChIKey
OMBCTDQJCWJRMF-UHFFFAOYSA-N
Compound name
4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

425.25793 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.26521 206.6
[M+Na]+ 448.24715 211.5
[M-H]- 424.25065 209.9
[M+NH4]+ 443.29175 209.5
[M+K]+ 464.22109 201.1
[M+H-H2O]+ 408.25519 186.2
[M+HCOO]- 470.25613 216.7
[M+CH3COO]- 484.27178 210.5
[M+Na-2H]- 446.23260 205.5
[M]+ 425.25738 196.3
[M]- 425.25848 196.3
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