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 183.6
[M+Na]+ 377.16579 186.3
[M-H]- 353.16929 188.6
[M+NH4]+ 372.21039 197.6
[M+K]+ 393.13973 185.4
[M+H-H2O]+ 337.17383 177.4
[M+HCOO]- 399.17477 198.2
[M+CH3COO]- 413.19042 191.9
[M+Na-2H]- 375.15124 186.6
[M]+ 354.17602 182.3
[M]- 354.17712 182.3
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.