CID 3046058

1-butanone, 1-benzo(b)thien-3-yl-4-(1-pyrrolidinyl)-, hydrobromide

Structural Information

Molecular Formula
C16H19NOS
SMILES
C1CCN(C1)CCCC(=O)C2=CSC3=CC=CC=C32
InChI
InChI=1S/C16H19NOS/c18-15(7-5-11-17-9-3-4-10-17)14-12-19-16-8-2-1-6-13(14)16/h1-2,6,8,12H,3-5,7,9-11H2
InChIKey
BNCOSBRZCSNZQI-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yl)-4-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.11874 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12602 165.2
[M+Na]+ 296.10796 173.0
[M-H]- 272.11146 171.7
[M+NH4]+ 291.15256 185.4
[M+K]+ 312.08190 168.7
[M+H-H2O]+ 256.11600 158.7
[M+HCOO]- 318.11694 182.3
[M+CH3COO]- 332.13259 177.2
[M+Na-2H]- 294.09341 163.9
[M]+ 273.11819 167.9
[M]- 273.11929 167.9
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.