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 156.0
[M+Na]+ 286.08722 165.6
[M-H]- 262.09072 159.4
[M+NH4]+ 281.13182 175.6
[M+K]+ 302.06116 161.5
[M+H-H2O]+ 246.09526 150.1
[M+HCOO]- 308.09620 170.2
[M+CH3COO]- 322.11185 197.4
[M+Na-2H]- 284.07267 158.8
[M]+ 263.09745 159.9
[M]- 263.09855 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