CID 3058245

74797-20-9

Structural Information

Molecular Formula
C19H21NO2S
SMILES
CCCCOC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C19H21NO2S/c1-2-3-12-22-19(21)20-18-15-9-5-4-8-14(15)13-23-17-11-7-6-10-16(17)18/h4-11,18H,2-3,12-13H2,1H3,(H,20,21)
InChIKey
GPRPFWCWWJJDRC-UHFFFAOYSA-N
Compound name
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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.136576 175.2
[M+Na]+ 350.118518 179.4
[M-H]- 326.122024 180.8
[M+NH4]+ 345.163123 190.6
[M+K]+ 366.092458 179.3
[M+H-H2O]+ 310.126560 169.8
[M+HCOO]- 372.127501 189.7
[M+CH3COO]- 386.143151 184.7
[M+Na-2H]- 348.103966 178.6
[M]+ 327.12875142 175.2
[M]- 327.12984858 175.2
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.