CID 13965

Heteronium bromide

Structural Information

Molecular Formula
C18H22NO3S
SMILES
C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O)C
InChI
InChI=1S/C18H22NO3S/c1-19(2)11-10-15(13-19)22-17(20)18(21,16-9-6-12-23-16)14-7-4-3-5-8-14/h3-9,12,15,21H,10-11,13H2,1-2H3/q+1
InChIKey
IGWCFPFGZULDHY-UHFFFAOYSA-N
Compound name
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

520
Patents

332.13205 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13933 179.6
[M+Na]+ 355.12127 185.3
[M-H]- 331.12477 187.2
[M+NH4]+ 350.16587 197.0
[M+K]+ 371.09521 176.2
[M+H-H2O]+ 315.12931 176.1
[M+HCOO]- 377.13025 193.0
[M+CH3COO]- 391.14590 193.9
[M+Na-2H]- 353.10672 181.1
[M]+ 332.13150 178.8
[M]- 332.13260 178.8
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