CID 68943

Butinoline

Structural Information

Molecular Formula
C20H21NO
SMILES
C1CCN(C1)CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C20H21NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1-6,10-13,22H,7-8,15-17H2
InChIKey
LWPXJPFOEPMIRG-UHFFFAOYSA-N
Compound name
1,1-diphenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

153
Patents

291.16232 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.169596 177.5
[M+Na]+ 314.151538 184.4
[M-H]- 290.155044 180.3
[M+NH4]+ 309.196143 189.7
[M+K]+ 330.125478 175.2
[M+H-H2O]+ 274.159580 162.5
[M+HCOO]- 336.160521 189.3
[M+CH3COO]- 350.176171 184.9
[M+Na-2H]- 312.136986 178.5
[M]+ 291.16177142 167.3
[M]- 291.16286858 167.3
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