CID 9889404

Ur-12460

Structural Information

Molecular Formula
C27H29N5O
SMILES
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CNC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3
InChIKey
RJKFZZBPTCGMAY-UHFFFAOYSA-N
Compound name
2-[4-[2-(benzhydrylamino)acetyl]piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

439.2372 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.24448 208.5
[M+Na]+ 462.22642 211.4
[M-H]- 438.22992 211.3
[M+NH4]+ 457.27102 210.1
[M+K]+ 478.20036 202.0
[M+H-H2O]+ 422.23446 188.1
[M+HCOO]- 484.23540 217.2
[M+CH3COO]- 498.25105 211.5
[M+Na-2H]- 460.21187 207.0
[M]+ 439.23665 197.0
[M]- 439.23775 197.0
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

patents stripe