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]+ 264.105276 156.0
[M+Na]+ 286.087218 165.6
[M-H]- 262.090724 159.4
[M+NH4]+ 281.131823 175.6
[M+K]+ 302.061158 161.5
[M+H-H2O]+ 246.095260 150.1
[M+HCOO]- 308.096201 170.2
[M+CH3COO]- 322.111851 197.4
[M+Na-2H]- 284.072666 158.8
[M]+ 263.09745142 159.9
[M]- 263.09854858 159.9
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