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]+ 248.11037 156.8
[M+Na]+ 270.09231 165.0
[M-H]- 246.09581 163.1
[M+NH4]+ 265.13691 178.2
[M+K]+ 286.06625 162.1
[M+H-H2O]+ 230.10035 150.6
[M+HCOO]- 292.10129 177.5
[M+CH3COO]- 306.11694 198.6
[M+Na-2H]- 268.07776 158.9
[M]+ 247.10254 163.0
[M]- 247.10364 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.