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 153.1
[M+Na]+ 258.09231 160.8
[M-H]- 234.09581 159.0
[M+NH4]+ 253.13691 175.1
[M+K]+ 274.06625 158.0
[M+H-H2O]+ 218.10035 147.3
[M+HCOO]- 280.10129 172.2
[M+CH3COO]- 294.11694 196.5
[M+Na-2H]- 256.07776 154.3
[M]+ 235.10254 157.0
[M]- 235.10364 157.1
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.