CID 3039696

51065-32-8

Structural Information

Molecular Formula
C19H21NO2S
SMILES
CC(C)(C)OC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C19H21NO2S/c1-19(2,3)22-18(21)20-17-14-9-5-4-8-13(14)12-23-16-11-7-6-10-15(16)17/h4-11,17H,12H2,1-3H3,(H,20,21)
InChIKey
HBNAKKJUJYEGMD-UHFFFAOYSA-N
Compound name
tert-butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1293 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.136576 176.3
[M+Na]+ 350.118518 180.9
[M-H]- 326.122024 182.2
[M+NH4]+ 345.163123 191.9
[M+K]+ 366.092458 181.5
[M+H-H2O]+ 310.126560 171.5
[M+HCOO]- 372.127501 189.4
[M+CH3COO]- 386.143151 210.2
[M+Na-2H]- 348.103966 180.6
[M]+ 327.12875142 175.9
[M]- 327.12984858 175.9
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.