CID 337573

Nsc356127

Structural Information

Molecular Formula
C17H19NO3S
SMILES
C=C1C2=CC=CC=C2CCN1CC(=O)CC3C=CCS3(=O)=O
InChI
InChI=1S/C17H19NO3S/c1-13-17-7-3-2-5-14(17)8-9-18(13)12-15(19)11-16-6-4-10-22(16,20)21/h2-7,16H,1,8-12H2
InChIKey
SCKUZKPVHSBUPD-UHFFFAOYSA-N
Compound name
1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-3-(1-methylidene-3,4-dihydroisoquinolin-2-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.10855 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.115826 172.3
[M+Na]+ 340.097768 180.4
[M-H]- 316.101274 178.3
[M+NH4]+ 335.142373 190.6
[M+K]+ 356.071708 175.3
[M+H-H2O]+ 300.105810 165.8
[M+HCOO]- 362.106751 186.0
[M+CH3COO]- 376.122401 202.8
[M+Na-2H]- 338.083216 172.1
[M]+ 317.10800142 173.3
[M]- 317.10909858 173.3
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.