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 178.4
[M+Na]+ 332.07156 186.8
[M-H]- 308.07506 182.7
[M+NH4]+ 327.11616 192.7
[M+K]+ 348.04550 183.0
[M+H-H2O]+ 292.07960 168.0
[M+HCOO]- 354.08054 188.3
[M+CH3COO]- 368.09619 186.7
[M+Na-2H]- 330.05701 180.5
[M]+ 309.08179 172.5
[M]- 309.08289 172.5
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.