CID 3046069

1-propanone, 1-benzo(b)thien-2-yl-3-(dimethylamino)-, ethanedioate

Structural Information

Molecular Formula
C13H15NOS
SMILES
CN(C)CCC(=O)C1=CC2=CC=CC=C2S1
InChI
InChI=1S/C13H15NOS/c1-14(2)8-7-11(15)13-9-10-5-3-4-6-12(10)16-13/h3-6,9H,7-8H2,1-2H3
InChIKey
XUSJCEPFESYHJH-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

233.08743 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09471 152.2
[M+Na]+ 256.07665 160.8
[M-H]- 232.08015 158.7
[M+NH4]+ 251.12125 174.1
[M+K]+ 272.05059 158.1
[M+H-H2O]+ 216.08469 146.1
[M+HCOO]- 278.08563 173.2
[M+CH3COO]- 292.10128 195.7
[M+Na-2H]- 254.06210 154.8
[M]+ 233.08688 158.0
[M]- 233.08798 158.0
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

patents stripe