CID 374930

124031-03-4

Structural Information

Molecular Formula
C15H9N3O3S
SMILES
C1=CC=C(C=C1)N2C(=O)C3=CN=C4C(=C3N2)C=C(S4)C(=O)O
InChI
InChI=1S/C15H9N3O3S/c19-14-10-7-16-13-9(6-11(22-13)15(20)21)12(10)17-18(14)8-4-2-1-3-5-8/h1-7,17H,(H,20,21)
InChIKey
HBGFUURNRFSZLN-UHFFFAOYSA-N
Compound name
5-oxo-4-phenyl-10-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

311.03647 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.04375 167.4
[M+Na]+ 334.02569 181.4
[M-H]- 310.02919 172.5
[M+NH4]+ 329.07029 183.6
[M+K]+ 349.99963 175.0
[M+H-H2O]+ 294.03373 161.5
[M+HCOO]- 356.03467 183.9
[M+CH3COO]- 370.05032 179.9
[M+Na-2H]- 332.01114 169.9
[M]+ 311.03592 173.7
[M]- 311.03702 173.7
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.