CID 453981

6et-7,9-dime-pboa-5thione

Structural Information

Molecular Formula
C16H16N2OS
SMILES
CCN1C2=C(C=C(C=C2OC3=C(C1=S)C=CC=N3)C)C
InChI
InChI=1S/C16H16N2OS/c1-4-18-14-11(3)8-10(2)9-13(14)19-15-12(16(18)20)6-5-7-17-15/h5-9H,4H2,1-3H3
InChIKey
FPMFGCKVSAMYOU-UHFFFAOYSA-N
Compound name
6-ethyl-7,9-dimethylpyrido[2,3-b][1,5]benzoxazepine-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.09833 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10561 163.3
[M+Na]+ 307.08755 173.0
[M-H]- 283.09105 168.5
[M+NH4]+ 302.13215 177.8
[M+K]+ 323.06149 172.8
[M+H-H2O]+ 267.09559 156.5
[M+HCOO]- 329.09653 175.4
[M+CH3COO]- 343.11218 174.6
[M+Na-2H]- 305.07300 166.7
[M]+ 284.09778 164.8
[M]- 284.09888 164.8
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.