CID 3058246

74797-21-0

Structural Information

Molecular Formula
C18H15NO2S
SMILES
C#CCOC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C18H15NO2S/c1-2-11-21-18(20)19-17-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)17/h1,3-10,17H,11-12H2,(H,19,20)
InChIKey
OZZPMULGGPFJHX-UHFFFAOYSA-N
Compound name
prop-2-ynyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.08234 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08962 168.5
[M+Na]+ 332.07156 178.9
[M+NH4]+ 327.11616 173.5
[M+K]+ 348.04550 168.3
[M-H]- 308.07506 164.4
[M+Na-2H]- 330.05701 171.1
[M]+ 309.08179 168.6
[M]- 309.08289 168.6
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.