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]+ 318.11583 172.3
[M+Na]+ 340.09777 180.4
[M-H]- 316.10127 178.3
[M+NH4]+ 335.14237 190.6
[M+K]+ 356.07171 175.3
[M+H-H2O]+ 300.10581 165.8
[M+HCOO]- 362.10675 186.0
[M+CH3COO]- 376.12240 202.8
[M+Na-2H]- 338.08322 172.1
[M]+ 317.10800 173.3
[M]- 317.10910 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.