CID 3074600

11h-thieno(3'2':4,5)pyrimido(2,1-b)benzoxazol-11-one

Structural Information

Molecular Formula
C12H6N2O2S
SMILES
C1=CC=C2C(=C1)N3C(=O)C4=C(C=CS4)N=C3O2
InChI
InChI=1S/C12H6N2O2S/c15-11-10-7(5-6-17-10)13-12-14(11)8-3-1-2-4-9(8)16-12/h1-6H
InChIKey
XMDPYFQMJZZLBA-UHFFFAOYSA-N
Compound name
8-oxa-14-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

242.015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02228 146.4
[M+Na]+ 265.00422 162.8
[M-H]- 241.00772 153.7
[M+NH4]+ 260.04882 168.5
[M+K]+ 280.97816 159.2
[M+H-H2O]+ 225.01226 141.8
[M+HCOO]- 287.01320 166.7
[M+CH3COO]- 301.02885 162.2
[M+Na-2H]- 262.98967 153.7
[M]+ 242.01445 156.2
[M]- 242.01555 156.2
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

patents stripe