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 159.7
[M+Na]+ 299.00970 167.2
[M-H]- 275.01320 159.7
[M+NH4]+ 294.05430 171.2
[M+K]+ 314.98364 160.2
[M+H-H2O]+ 259.01774 152.8
[M+HCOO]- 321.01868 168.8
[M+CH3COO]- 335.03433 188.6
[M+Na-2H]- 296.99515 158.0
[M]+ 276.01993 154.7
[M]- 276.02103 154.7
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.