CID 453956

2cl-5meset-pboa-6one

Structural Information

Molecular Formula
C15H13ClN2O2S
SMILES
CSCCN1C2=C(N=C(C=C2)Cl)OC3=CC=CC=C3C1=O
InChI
InChI=1S/C15H13ClN2O2S/c1-21-9-8-18-11-6-7-13(16)17-14(11)20-12-5-3-2-4-10(12)15(18)19/h2-7H,8-9H2,1H3
InChIKey
IOWSBZYCNNDVIQ-UHFFFAOYSA-N
Compound name
2-chloro-5-(2-methylsulfanylethyl)pyrido[2,3-b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

320.03864 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04592 167.3
[M+Na]+ 343.02786 177.8
[M-H]- 319.03136 172.0
[M+NH4]+ 338.07246 181.1
[M+K]+ 359.00180 177.3
[M+H-H2O]+ 303.03590 160.3
[M+HCOO]- 365.03684 175.8
[M+CH3COO]- 379.05249 178.3
[M+Na-2H]- 341.01331 171.8
[M]+ 320.03809 171.3
[M]- 320.03919 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe