CID 3058252

N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-n'-(phenylmethyl)urea

Structural Information

Molecular Formula
C22H20N2OS
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NC(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C22H20N2OS/c25-22(23-14-16-8-2-1-3-9-16)24-21-18-11-5-4-10-17(18)15-26-20-13-7-6-12-19(20)21/h1-13,21H,14-15H2,(H2,23,24,25)
InChIKey
UOTAKPNQGXSUSO-UHFFFAOYSA-N
Compound name
1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.12964 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13692 184.3
[M+Na]+ 383.11886 196.1
[M+NH4]+ 378.16346 193.3
[M+K]+ 399.09280 186.2
[M-H]- 359.12236 191.1
[M+Na-2H]- 381.10431 192.7
[M]+ 360.12909 188.5
[M]- 360.13019 188.5
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.