CID 3052651

69195-68-2

Structural Information

Molecular Formula
C21H17ClN2OS
SMILES
C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)NC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C21H17ClN2OS/c22-15-10-11-20-17(13-15)18(12-14-6-4-5-9-19(14)26-20)24-21(25)23-16-7-2-1-3-8-16/h1-11,13,18H,12H2,(H2,23,24,25)
InChIKey
WDVUPRYDUIROSV-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.075 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.08228 187.5
[M+Na]+ 403.06422 194.2
[M-H]- 379.06772 196.1
[M+NH4]+ 398.10882 201.5
[M+K]+ 419.03816 192.0
[M+H-H2O]+ 363.07226 181.6
[M+HCOO]- 425.07320 199.5
[M+CH3COO]- 439.08885 196.8
[M+Na-2H]- 401.04967 191.9
[M]+ 380.07445 186.7
[M]- 380.07555 186.7
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.