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]+ 314.12093 170.5
[M+Na]+ 336.10287 174.8
[M-H]- 312.10637 176.3
[M+NH4]+ 331.14747 186.3
[M+K]+ 352.07681 175.6
[M+H-H2O]+ 296.11091 165.5
[M+HCOO]- 358.11185 184.4
[M+CH3COO]- 372.12750 180.4
[M+Na-2H]- 334.08832 173.5
[M]+ 313.11310 169.7
[M]- 313.11420 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.