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]+ 328.13658 176.3
[M+Na]+ 350.11852 180.9
[M-H]- 326.12202 182.2
[M+NH4]+ 345.16312 191.9
[M+K]+ 366.09246 181.5
[M+H-H2O]+ 310.12656 171.5
[M+HCOO]- 372.12750 189.4
[M+CH3COO]- 386.14315 210.2
[M+Na-2H]- 348.10397 180.6
[M]+ 327.12875 175.9
[M]- 327.12985 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.