CID 3062377

3-((diethylamino)methyl)benzo(c)thiophen-1(3h)-one ethanedioate (1:1)

Structural Information

Molecular Formula
C13H17NOS
SMILES
CCN(CC)CC1C2=CC=CC=C2C(=O)S1
InChI
InChI=1S/C13H17NOS/c1-3-14(4-2)9-12-10-7-5-6-8-11(10)13(15)16-12/h5-8,12H,3-4,9H2,1-2H3
InChIKey
OEXLJCUTSQTPKX-UHFFFAOYSA-N
Compound name
3-(diethylaminomethyl)-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.10309 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11037 153.2
[M+Na]+ 258.09231 164.0
[M+NH4]+ 253.13691 162.9
[M+K]+ 274.06625 156.6
[M-H]- 234.09581 156.6
[M+Na-2H]- 256.07776 157.8
[M]+ 235.10254 156.1
[M]- 235.10364 156.1
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.