CID 3050213

Brn 1143076

Structural Information

Molecular Formula
C18H21NO2S
SMILES
C1CC2=CC3=C(CCC3)C(=C2C1)C(=O)C(=S)N4CCOCC4
InChI
InChI=1S/C18H21NO2S/c20-17(18(22)19-7-9-21-10-8-19)16-14-5-1-3-12(14)11-13-4-2-6-15(13)16/h11H,1-10H2
InChIKey
SZKUGAZCYYUKFQ-UHFFFAOYSA-N
Compound name
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-morpholin-4-yl-2-sulfanylideneethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1293 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13658 175.2
[M+Na]+ 338.11852 180.2
[M-H]- 314.12202 182.0
[M+NH4]+ 333.16312 192.9
[M+K]+ 354.09246 177.1
[M+H-H2O]+ 298.12656 169.7
[M+HCOO]- 360.12750 184.3
[M+CH3COO]- 374.14315 185.0
[M+Na-2H]- 336.10397 171.2
[M]+ 315.12875 172.8
[M]- 315.12985 172.8
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.