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 185.1
[M+Na]+ 383.11886 189.1
[M-H]- 359.12236 193.4
[M+NH4]+ 378.16346 198.4
[M+K]+ 399.09280 187.6
[M+H-H2O]+ 343.12690 178.7
[M+HCOO]- 405.12784 200.8
[M+CH3COO]- 419.14349 193.9
[M+Na-2H]- 381.10431 190.0
[M]+ 360.12909 181.8
[M]- 360.13019 181.8
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.