CID 388531

Nsc683514

Structural Information

Molecular Formula
C20H20ClN2S
SMILES
C[N+]12C=CC=C1C(C3=C2C=C(S3)C4=CC=C(C=C4)Cl)N5CCCC5
InChI
InChI=1S/C20H20ClN2S/c1-23-12-4-5-16(23)19(22-10-2-3-11-22)20-17(23)13-18(24-20)14-6-8-15(21)9-7-14/h4-9,12-13,19H,2-3,10-11H2,1H3/q+1
InChIKey
WPEKCJPMSAXMJK-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-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

355.10358 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11086 188.8
[M+Na]+ 378.09280 200.4
[M-H]- 354.09630 200.0
[M+NH4]+ 373.13740 211.9
[M+K]+ 394.06674 189.0
[M+H-H2O]+ 338.10084 185.8
[M+HCOO]- 400.10178 200.7
[M+CH3COO]- 414.11743 200.5
[M+Na-2H]- 376.07825 185.0
[M]+ 355.10303 192.1
[M]- 355.10413 192.1
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.