CID 5470121

Nsc697787

Structural Information

Molecular Formula
C17H11N3O3S
SMILES
C1COC2=C(O1)C=C3C(=C2)N4C(=O)/C(=C/C5=CC=CC=N5)/SC4=N3
InChI
InChI=1S/C17H11N3O3S/c21-16-15(7-10-3-1-2-4-18-10)24-17-19-11-8-13-14(23-6-5-22-13)9-12(11)20(16)17/h1-4,7-9H,5-6H2/b15-7-
InChIKey
IZSFWOOVKAQDAG-CHHVJCJISA-N
Compound name
(13Z)-13-(pyridin-2-ylmethylidene)-4,7-dioxa-14-thia-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,15-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.05212 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05940 172.4
[M+Na]+ 360.04134 187.0
[M-H]- 336.04484 181.4
[M+NH4]+ 355.08594 187.3
[M+K]+ 376.01528 183.1
[M+H-H2O]+ 320.04938 166.1
[M+HCOO]- 382.05032 187.7
[M+CH3COO]- 396.06597 185.4
[M+Na-2H]- 358.02679 176.3
[M]+ 337.05157 180.3
[M]- 337.05267 180.3
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.