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]+ 328.13658 175.2
[M+Na]+ 350.11852 179.4
[M-H]- 326.12202 180.8
[M+NH4]+ 345.16312 190.6
[M+K]+ 366.09246 179.3
[M+H-H2O]+ 310.12656 169.8
[M+HCOO]- 372.12750 189.7
[M+CH3COO]- 386.14315 184.7
[M+Na-2H]- 348.10397 178.6
[M]+ 327.12875 175.2
[M]- 327.12985 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.