CID 650361

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine

Structural Information

Molecular Formula
C19H22N2O7S2
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
InChIKey
HMGDKYUJSFVHIY-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

31
Patents

454.08685 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.09413 198.6
[M+Na]+ 477.07607 204.0
[M-H]- 453.07957 205.9
[M+NH4]+ 472.12067 202.6
[M+K]+ 493.05001 202.2
[M+H-H2O]+ 437.08411 190.1
[M+HCOO]- 499.08505 200.9
[M+CH3COO]- 513.10070 223.3
[M+Na-2H]- 475.06152 204.4
[M]+ 454.08630 200.7
[M]- 454.08740 200.7
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