CID 3058250

Brn 4541613

Structural Information

Molecular Formula
C21H26N2OS
SMILES
CCCCCCNC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C21H26N2OS/c1-2-3-4-9-14-22-21(24)23-20-17-11-6-5-10-16(17)15-25-19-13-8-7-12-18(19)20/h5-8,10-13,20H,2-4,9,14-15H2,1H3,(H2,22,23,24)
InChIKey
WOWUIZDCLQJAIJ-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17657 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 182.7
[M+Na]+ 377.16579 191.9
[M+NH4]+ 372.21039 190.8
[M+K]+ 393.13973 182.9
[M-H]- 353.16929 186.9
[M+Na-2H]- 375.15124 187.7
[M]+ 354.17602 185.6
[M]- 354.17712 185.6
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.