CID 3052654

69195-77-3

Structural Information

Molecular Formula
C21H16ClNO2S
SMILES
C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)OC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C21H16ClNO2S/c22-15-10-11-20-17(13-15)18(12-14-6-4-5-9-19(14)26-20)25-21(24)23-16-7-2-1-3-8-16/h1-11,13,18H,12H2,(H,23,24)
InChIKey
FRUZYZZJDYXFNN-UHFFFAOYSA-N
Compound name
(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.05902 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.06630 187.1
[M+Na]+ 404.04824 194.4
[M-H]- 380.05174 195.9
[M+NH4]+ 399.09284 201.3
[M+K]+ 420.02218 192.6
[M+H-H2O]+ 364.05628 181.5
[M+HCOO]- 426.05722 198.4
[M+CH3COO]- 440.07287 196.8
[M+Na-2H]- 402.03369 191.0
[M]+ 381.05847 188.1
[M]- 381.05957 188.1
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.