CID 3046051

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

Structural Information

Molecular Formula
C16H21NOS
SMILES
CCN(CC)CCCC(=O)C1=CSC2=CC=CC=C21
InChI
InChI=1S/C16H21NOS/c1-3-17(4-2)11-7-9-15(18)14-12-19-16-10-6-5-8-13(14)16/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3
InChIKey
AQAVFNXIVQPNMN-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1344 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14168 166.1
[M+Na]+ 298.12362 173.3
[M-H]- 274.12712 171.9
[M+NH4]+ 293.16822 186.3
[M+K]+ 314.09756 169.9
[M+H-H2O]+ 258.13166 159.4
[M+HCOO]- 320.13260 186.0
[M+CH3COO]- 334.14825 204.6
[M+Na-2H]- 296.10907 167.1
[M]+ 275.13385 172.9
[M]- 275.13495 172.9
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.