CID 3074598

4h-thieno(2',3':4,5)pyrimido(2,1-b)benzoxazol-4-one, 2-phenyl-

Structural Information

Molecular Formula
C18H10N2O2S
SMILES
C1=CC=C(C=C1)C2=CC3=C(S2)N=C4N(C3=O)C5=CC=CC=C5O4
InChI
InChI=1S/C18H10N2O2S/c21-17-12-10-15(11-6-2-1-3-7-11)23-16(12)19-18-20(17)13-8-4-5-9-14(13)22-18/h1-10H
InChIKey
RGESEFKZFPMQNI-UHFFFAOYSA-N
Compound name
13-phenyl-8-oxa-12-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0463 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05358 169.3
[M+Na]+ 341.03552 185.1
[M-H]- 317.03902 179.7
[M+NH4]+ 336.08012 187.8
[M+K]+ 357.00946 179.8
[M+H-H2O]+ 301.04356 163.2
[M+HCOO]- 363.04450 188.8
[M+CH3COO]- 377.06015 183.6
[M+Na-2H]- 339.02097 174.6
[M]+ 318.04575 178.7
[M]- 318.04685 178.7
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.