CID 3034521

73909-20-3

Structural Information

Molecular Formula
C12H8N2O4S
SMILES
C1=CC=C(C(=C1)C=C2C(=O)NC(=S)NC2=O)C(=O)O
InChI
InChI=1S/C12H8N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-3-1-2-4-7(6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)
InChIKey
WHZCXTOAZVYXJV-UHFFFAOYSA-N
Compound name
2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

276.02048 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.02776 161.2
[M+Na]+ 299.00970 171.3
[M+NH4]+ 294.05430 165.6
[M+K]+ 314.98364 165.4
[M-H]- 275.01320 160.4
[M+Na-2H]- 296.99515 163.6
[M]+ 276.01993 162.3
[M]- 276.02103 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.