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]+ 277.027756 159.7
[M+Na]+ 299.009698 167.2
[M-H]- 275.013204 159.7
[M+NH4]+ 294.054303 171.2
[M+K]+ 314.983638 160.2
[M+H-H2O]+ 259.017740 152.8
[M+HCOO]- 321.018681 168.8
[M+CH3COO]- 335.034331 188.6
[M+Na-2H]- 296.995146 158.0
[M]+ 276.01993142 154.7
[M]- 276.02102858 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.