CID 3058244

74797-19-6

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CC(C)OC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C18H19NO2S/c1-12(2)21-18(20)19-17-14-8-4-3-7-13(14)11-22-16-10-6-5-9-15(16)17/h3-10,12,17H,11H2,1-2H3,(H,19,20)
InChIKey
YDIWRWPZLZRROJ-UHFFFAOYSA-N
Compound name
propan-2-yl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.11365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.120926 170.5
[M+Na]+ 336.102868 174.8
[M-H]- 312.106374 176.3
[M+NH4]+ 331.147473 186.3
[M+K]+ 352.076808 175.6
[M+H-H2O]+ 296.110910 165.5
[M+HCOO]- 358.111851 184.4
[M+CH3COO]- 372.127501 180.4
[M+Na-2H]- 334.088316 173.5
[M]+ 313.11310142 169.7
[M]- 313.11419858 169.7
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.