CID 3053480

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

Structural Information

Molecular Formula
C14H17NO4S
SMILES
CC1(C2=CC=CC=C2C(=O)N(C1=O)CCS(=O)(=O)C)C
InChI
InChI=1S/C14H17NO4S/c1-14(2)11-7-5-4-6-10(11)12(16)15(13(14)17)8-9-20(3,18)19/h4-7H,8-9H2,1-3H3
InChIKey
IIJJBPDTZWMQIZ-UHFFFAOYSA-N
Compound name
4,4-dimethyl-2-(2-methylsulfonylethyl)isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

295.08783 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09511 162.3
[M+Na]+ 318.07705 172.3
[M-H]- 294.08055 165.8
[M+NH4]+ 313.12165 180.4
[M+K]+ 334.05099 168.7
[M+H-H2O]+ 278.08509 156.9
[M+HCOO]- 340.08603 175.6
[M+CH3COO]- 354.10168 200.6
[M+Na-2H]- 316.06250 166.7
[M]+ 295.08728 167.2
[M]- 295.08838 167.2
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