CID 3074594

13h-(1)benzothieno(2',3':4,5)pyrimido(2,1-b)benzoxazol-13-one, 1,2,3,4-tetrahydro-

Structural Information

Molecular Formula
C16H12N2O2S
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4N(C3=O)C5=CC=CC=C5O4
InChI
InChI=1S/C16H12N2O2S/c19-15-13-9-5-1-4-8-12(9)21-14(13)17-16-18(15)10-6-2-3-7-11(10)20-16/h2-3,6-7H,1,4-5,8H2
InChIKey
QJISXDXVUNJSLC-UHFFFAOYSA-N
Compound name
14-oxa-10-thia-1,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4(9),12,15,17,19-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06195 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06923 161.2
[M+Na]+ 319.05117 175.7
[M-H]- 295.05467 168.5
[M+NH4]+ 314.09577 181.8
[M+K]+ 335.02511 171.1
[M+H-H2O]+ 279.05921 155.9
[M+HCOO]- 341.06015 176.9
[M+CH3COO]- 355.07580 175.0
[M+Na-2H]- 317.03662 166.5
[M]+ 296.06140 168.7
[M]- 296.06250 168.7
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.