CID 3046067

1-propanone, 1-benzo(b)thien-2-yl-3-(hexahydro-1h-azepin-1-yl)-, ethanedioate

Structural Information

Molecular Formula
C17H21NOS
SMILES
C1CCCN(CC1)CCC(=O)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C17H21NOS/c19-15(9-12-18-10-5-1-2-6-11-18)17-13-14-7-3-4-8-16(14)20-17/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKey
UROIFATVYTTXKF-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-(1-benzothiophen-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.1344 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14168 168.2
[M+Na]+ 310.12362 172.6
[M-H]- 286.12712 174.8
[M+NH4]+ 305.16822 184.4
[M+K]+ 326.09756 171.7
[M+H-H2O]+ 270.13166 161.6
[M+HCOO]- 332.13260 182.1
[M+CH3COO]- 346.14825 178.2
[M+Na-2H]- 308.10907 167.7
[M]+ 287.13385 165.3
[M]- 287.13495 165.3
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.