CID 3004621

Nsc658897

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CCOC(=O)C(=CNC(=S)C1=CN=CC=C1)C(=O)OCC
InChI
InChI=1S/C14H16N2O4S/c1-3-19-13(17)11(14(18)20-4-2)9-16-12(21)10-6-5-7-15-8-10/h5-9H,3-4H2,1-2H3,(H,16,21)
InChIKey
NZIQLGFKRRJJKQ-UHFFFAOYSA-N
Compound name
diethyl 2-[(pyridine-3-carbothioylamino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.08307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 171.3
[M+Na]+ 331.07229 175.5
[M-H]- 307.07579 172.8
[M+NH4]+ 326.11689 184.3
[M+K]+ 347.04623 172.9
[M+H-H2O]+ 291.08033 163.3
[M+HCOO]- 353.08127 186.2
[M+CH3COO]- 367.09692 203.1
[M+Na-2H]- 329.05774 170.1
[M]+ 308.08252 175.0
[M]- 308.08362 175.0
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.