CID 3053479

4,4-dimethyl-2-(2-methylsulfinylethyl)-2h,4h-isoquinoline-1,3-dione

Structural Information

Molecular Formula
C14H17NO3S
SMILES
CC1(C2=CC=CC=C2C(=O)N(C1=O)CCS(=O)C)C
InChI
InChI=1S/C14H17NO3S/c1-14(2)11-7-5-4-6-10(11)12(16)15(13(14)17)8-9-19(3)18/h4-7H,8-9H2,1-3H3
InChIKey
UAMYRUITJFKHSJ-UHFFFAOYSA-N
Compound name
4,4-dimethyl-2-(2-methylsulfinylethyl)isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

279.09293 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10021 158.4
[M+Na]+ 302.08215 167.7
[M-H]- 278.08565 161.7
[M+NH4]+ 297.12675 177.1
[M+K]+ 318.05609 164.1
[M+H-H2O]+ 262.09019 152.6
[M+HCOO]- 324.09113 171.8
[M+CH3COO]- 338.10678 199.7
[M+Na-2H]- 300.06760 160.4
[M]+ 279.09238 162.4
[M]- 279.09348 162.4
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

patents stripe