CID 3058251

Brn 4557897

Structural Information

Molecular Formula
C24H32N2OS
SMILES
CCCCCCCCCNC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C24H32N2OS/c1-2-3-4-5-6-7-12-17-25-24(27)26-23-20-14-9-8-13-19(20)18-28-22-16-11-10-15-21(22)23/h8-11,13-16,23H,2-7,12,17-18H2,1H3,(H2,25,26,27)
InChIKey
VQZWAGQTKAFMOT-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.22354 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23082 196.1
[M+Na]+ 419.21276 197.4
[M-H]- 395.21626 200.4
[M+NH4]+ 414.25736 208.4
[M+K]+ 435.18670 195.9
[M+H-H2O]+ 379.22080 189.2
[M+HCOO]- 441.22174 209.6
[M+CH3COO]- 455.23739 227.0
[M+Na-2H]- 417.19821 197.6
[M]+ 396.22299 195.6
[M]- 396.22409 195.6
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.