CID 384693

Nsc674924

Structural Information

Molecular Formula
C16H12N2O2S
SMILES
COC1=CC2=C3C(=C1)SC(C(=O)N3C=N2)C4=CC=CC=C4
InChI
InChI=1S/C16H12N2O2S/c1-20-11-7-12-14-13(8-11)21-15(10-5-3-2-4-6-10)16(19)18(14)9-17-12/h2-9,15H,1H3
InChIKey
WZLDTHPHDFLTFV-UHFFFAOYSA-N
Compound name
6-methoxy-10-phenyl-9-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06195 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06923 165.3
[M+Na]+ 319.05117 177.0
[M-H]- 295.05467 171.5
[M+NH4]+ 314.09577 183.1
[M+K]+ 335.02511 171.5
[M+H-H2O]+ 279.05921 157.6
[M+HCOO]- 341.06015 181.2
[M+CH3COO]- 355.07580 177.7
[M+Na-2H]- 317.03662 169.5
[M]+ 296.06140 171.2
[M]- 296.06250 171.2
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

No patent data available for this compound.