CID 3046047

1-butanone, 1-benzo(b)thien-2-yl-4-(dimethylamino)-, hydrochloride

Structural Information

Molecular Formula
C14H17NOS
SMILES
CN(C)CCCC(=O)C1=CC2=CC=CC=C2S1
InChI
InChI=1S/C14H17NOS/c1-15(2)9-5-7-12(16)14-10-11-6-3-4-8-13(11)17-14/h3-4,6,8,10H,5,7,9H2,1-2H3
InChIKey
TVSJSDYRBDTUAR-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-2-yl)-4-(dimethylamino)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.10309 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.110366 156.8
[M+Na]+ 270.092308 165.0
[M-H]- 246.095814 163.1
[M+NH4]+ 265.136913 178.2
[M+K]+ 286.066248 162.1
[M+H-H2O]+ 230.100350 150.6
[M+HCOO]- 292.101291 177.5
[M+CH3COO]- 306.116941 198.6
[M+Na-2H]- 268.077756 158.9
[M]+ 247.10254142 163.0
[M]- 247.10363858 163.0
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.