CID 23868

7388-08-1

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]+ 220.079076 147.5
[M+Na]+ 242.061018 156.6
[M-H]- 218.064524 154.2
[M+NH4]+ 237.105623 170.1
[M+K]+ 258.034958 154.1
[M+H-H2O]+ 202.069060 141.7
[M+HCOO]- 264.070001 168.8
[M+CH3COO]- 278.085651 192.7
[M+Na-2H]- 240.046466 150.6
[M]+ 219.07125142 153.0
[M]- 219.07234858 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.