CID 118080

33456-68-7

Structural Information

Molecular Formula
C20H22N2O5S
SMILES
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)N)C
InChI
InChI=1S/C20H22N2O5S/c1-20(2)17-9-6-14(27-3)12-16(17)18(23)22(19(20)24)11-10-13-4-7-15(8-5-13)28(21,25)26/h4-9,12H,10-11H2,1-3H3,(H2,21,25,26)
InChIKey
YJHGEYXLMLMFCF-UHFFFAOYSA-N
Compound name
4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

402.12494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13222 192.3
[M+Na]+ 425.11416 201.2
[M-H]- 401.11766 198.1
[M+NH4]+ 420.15876 205.0
[M+K]+ 441.08810 196.5
[M+H-H2O]+ 385.12220 184.4
[M+HCOO]- 447.12314 205.3
[M+CH3COO]- 461.13879 224.1
[M+Na-2H]- 423.09961 195.0
[M]+ 402.12439 197.1
[M]- 402.12549 197.1
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

patents stripe