CID 23868

Benzo(b)thien-3-yl dimethylaminomethyl ketone hydrochloride

Structural Information

Molecular Formula
C12H13NOS
SMILES
CN(C)CC(=O)C1=CSC2=CC=CC=C21
InChI
InChI=1S/C12H13NOS/c1-13(2)7-11(14)10-8-15-12-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3
InChIKey
IVUMLYOAMPFAEV-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yl)-2-(dimethylamino)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.0718 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07908 147.5
[M+Na]+ 242.06102 156.6
[M-H]- 218.06452 154.2
[M+NH4]+ 237.10562 170.1
[M+K]+ 258.03496 154.1
[M+H-H2O]+ 202.06906 141.7
[M+HCOO]- 264.07000 168.8
[M+CH3COO]- 278.08565 192.7
[M+Na-2H]- 240.04647 150.6
[M]+ 219.07125 153.0
[M]- 219.07235 153.0
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.