CID 135467666

Nsc659419

Structural Information

Molecular Formula
C12H8N2O3S2
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C=NC(=S)C(=S)N)O
InChI
InChI=1S/C12H8N2O3S2/c13-10(18)11(19)14-5-7-9(15)6-3-1-2-4-8(6)17-12(7)16/h1-5,15H,(H2,13,18)
InChIKey
GMSISINQLQDOQH-UHFFFAOYSA-N
Compound name
N'-[(4-hydroxy-2-oxochromen-3-yl)methylidene]ethanedithioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.99762 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.00490 160.6
[M+Na]+ 314.98684 169.2
[M-H]- 290.99034 165.1
[M+NH4]+ 310.03144 175.6
[M+K]+ 330.96078 163.9
[M+H-H2O]+ 274.99488 154.1
[M+HCOO]- 336.99582 172.6
[M+CH3COO]- 351.01147 202.0
[M+Na-2H]- 312.97229 163.0
[M]+ 291.99707 162.5
[M]- 291.99817 162.5
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.