CID 451425

113361-38-9

Structural Information

Molecular Formula
C18H19NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=C(C2)C(=O)C(=C(C3=O)C)OC
InChI
InChI=1S/C18H19NO5S/c1-11-4-6-13(7-5-11)25(22,23)19-9-8-14-15(10-19)17(21)18(24-3)12(2)16(14)20/h4-7H,8-10H2,1-3H3
InChIKey
RGLXGQWRQRWRLI-UHFFFAOYSA-N
Compound name
7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.0984 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10568 180.8
[M+Na]+ 384.08762 189.8
[M-H]- 360.09112 187.2
[M+NH4]+ 379.13222 193.8
[M+K]+ 400.06156 185.5
[M+H-H2O]+ 344.09566 173.1
[M+HCOO]- 406.09660 192.8
[M+CH3COO]- 420.11225 214.4
[M+Na-2H]- 382.07307 182.1
[M]+ 361.09785 184.8
[M]- 361.09895 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.