CID 52745

73927-77-2

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CCN(CC)CCCN1CCC2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31
InChI
InChI=1S/C21H28N2O2S/c1-3-22(4-2)15-9-16-23-17-14-18-10-5-7-12-20(18)26(24,25)21-13-8-6-11-19(21)23/h5-8,10-13H,3-4,9,14-17H2,1-2H3
InChIKey
KXLPAYHMHHRMKJ-UHFFFAOYSA-N
Compound name
3-(5,5-dioxo-11,12-dihydrobenzo[b][1,6]benzothiazocin-10-yl)-N,N-diethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.18716 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 179.2
[M+Na]+ 395.17638 183.0
[M+NH4]+ 390.22098 182.0
[M+K]+ 411.15032 179.2
[M-H]- 371.17988 180.2
[M+Na-2H]- 393.16183 181.0
[M]+ 372.18661 180.2
[M]- 372.18771 180.2
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.