CID 8669

Pyrrobutamine

Structural Information

Molecular Formula
C20H22ClN
SMILES
C1CCN(C1)CC=C(CC2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2
InChIKey
WDYYVNNRTDZKAZ-UHFFFAOYSA-N
Compound name
1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

10
References

909
Patents

311.14407 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.151346 177.3
[M+Na]+ 334.133288 182.3
[M-H]- 310.136794 184.1
[M+NH4]+ 329.177893 192.4
[M+K]+ 350.107228 174.7
[M+H-H2O]+ 294.141330 168.0
[M+HCOO]- 356.142271 192.0
[M+CH3COO]- 370.157921 187.0
[M+Na-2H]- 332.118736 177.0
[M]+ 311.14352142 175.3
[M]- 311.14461858 175.3
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