CID 388537

Nsc683517

Structural Information

Molecular Formula
C20H20BrN2S
SMILES
C[N+]12C=CC=C1C(C3=C2C(=CS3)C4=CC=C(C=C4)Br)N5CCCC5
InChI
InChI=1S/C20H20BrN2S/c1-23-12-4-5-17(23)18(22-10-2-3-11-22)20-19(23)16(13-24-20)14-6-8-15(21)9-7-14/h4-9,12-13,18H,2-3,10-11H2,1H3/q+1
InChIKey
JDISIZOQMXKSRK-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-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

399.05307 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.06035 188.8
[M+Na]+ 422.04229 203.4
[M-H]- 398.04579 203.0
[M+NH4]+ 417.08689 213.4
[M+K]+ 438.01623 187.7
[M+H-H2O]+ 382.05033 193.5
[M+HCOO]- 444.05127 204.3
[M+CH3COO]- 458.06692 202.9
[M+Na-2H]- 420.02774 187.8
[M]+ 399.05252 209.1
[M]- 399.05362 209.1
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.