CID 3061840

79820-07-8

Structural Information

Molecular Formula
C25H30NOS
SMILES
C[N+]1(CCCC1C(CC2=CC=CC=C2)(CC3=CC=CC=C3)O)CC4=CC=CS4
InChI
InChI=1S/C25H30NOS/c1-26(20-23-14-9-17-28-23)16-8-15-24(26)25(27,18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22/h2-7,9-14,17,24,27H,8,15-16,18-20H2,1H3/q+1
InChIKey
PNYXYNWNYPRYSM-UHFFFAOYSA-N
Compound name
2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.2048 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.21208 198.5
[M+Na]+ 415.19402 203.0
[M-H]- 391.19752 208.4
[M+NH4]+ 410.23862 213.1
[M+K]+ 431.16796 190.9
[M+H-H2O]+ 375.20206 192.8
[M+HCOO]- 437.20300 211.5
[M+CH3COO]- 451.21865 207.5
[M+Na-2H]- 413.17947 198.7
[M]+ 392.20425 196.2
[M]- 392.20535 196.2
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.