CID 3011386

Schembl2961417

Structural Information

Molecular Formula
C27H26Cl2N4
SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=CC=N5
InChI
InChI=1S/C27H26Cl2N4/c1-20-22(19-31-14-16-32(17-15-31)27-4-2-3-13-30-27)18-26(21-5-7-23(28)8-6-21)33(20)25-11-9-24(29)10-12-25/h2-13,18H,14-17,19H2,1H3
InChIKey
AVCUZHHBXKVSGO-UHFFFAOYSA-N
Compound name
1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

476.15344 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.16072 218.3
[M+Na]+ 499.14266 225.9
[M-H]- 475.14616 226.4
[M+NH4]+ 494.18726 222.7
[M+K]+ 515.11660 215.1
[M+H-H2O]+ 459.15070 202.7
[M+HCOO]- 521.15164 222.4
[M+CH3COO]- 535.16729 224.2
[M+Na-2H]- 497.12811 213.7
[M]+ 476.15289 217.8
[M]- 476.15399 217.8
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

No patent data available for this compound.