CID 3053478

1,3(2h,4h)-isoquinolinedione, 4,4-dimethyl-2-(2-(methylthio)ethyl)-

Structural Information

Molecular Formula
C14H17NO2S
SMILES
CC1(C2=CC=CC=C2C(=O)N(C1=O)CCSC)C
InChI
InChI=1S/C14H17NO2S/c1-14(2)11-7-5-4-6-10(11)12(16)15(13(14)17)8-9-18-3/h4-7H,8-9H2,1-3H3
InChIKey
GHBMEVJVGOKHTG-UHFFFAOYSA-N
Compound name
4,4-dimethyl-2-(2-methylsulfanylethyl)isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

263.098 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10528 160.1
[M+Na]+ 286.08722 173.1
[M+NH4]+ 281.13182 170.0
[M+K]+ 302.06116 161.9
[M-H]- 262.09072 162.1
[M+Na-2H]- 284.07267 165.8
[M]+ 263.09745 163.2
[M]- 263.09855 163.2
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