CID 11971395

Dihydro-1,4-bis(phenylsulfonyl)-6,6-diethyl-1h-1,4-diazepine-5,7(2h,6h)-dione

Structural Information

Molecular Formula
C21H24N2O6S2
SMILES
CCC1(C(=O)N(CCN(C1=O)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)CC
InChI
InChI=1S/C21H24N2O6S2/c1-3-21(4-2)19(24)22(30(26,27)17-11-7-5-8-12-17)15-16-23(20(21)25)31(28,29)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
InChIKey
LBYNQTTWFMNQFL-UHFFFAOYSA-N
Compound name
1,4-bis(benzenesulfonyl)-6,6-diethyl-1,4-diazepane-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.10757 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.11485 210.5
[M+Na]+ 487.09679 214.5
[M-H]- 463.10029 216.7
[M+NH4]+ 482.14139 216.8
[M+K]+ 503.07073 214.6
[M+H-H2O]+ 447.10483 201.5
[M+HCOO]- 509.10577 215.3
[M+CH3COO]- 523.12142 225.3
[M+Na-2H]- 485.08224 211.6
[M]+ 464.10702 210.2
[M]- 464.10812 210.2
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

No patent data available for this compound.