CID 388539

Nsc683518

Structural Information

Molecular Formula
C21H23N2OS
SMILES
C[N+]12C=CC=C1C(C3=C2C(=CS3)C4=CC=C(C=C4)OC)N5CCCC5
InChI
InChI=1S/C21H23N2OS/c1-23-13-5-6-18(23)19(22-11-3-4-12-22)21-20(23)17(14-25-21)15-7-9-16(24-2)10-8-15/h5-10,13-14,19H,3-4,11-12H2,1-2H3/q+1
InChIKey
AOMXUERMDCAJHH-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-4-methyl-8-pyrrolidin-1-yl-8H-thieno[2,3-b]pyrrolizin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1531 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16038 185.9
[M+Na]+ 374.14232 196.3
[M-H]- 350.14582 197.4
[M+NH4]+ 369.18692 208.4
[M+K]+ 390.11626 186.5
[M+H-H2O]+ 334.15036 183.1
[M+HCOO]- 396.15130 202.4
[M+CH3COO]- 410.16695 197.8
[M+Na-2H]- 372.12777 182.9
[M]+ 351.15255 189.1
[M]- 351.15365 189.1
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.