CID 3003906

Nsc286708

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₃S

SMILES

CCOC(=O)C1=NN(C(=S)NC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C13H13N3O3S/c1-2-19-12(18)10-11(17)14-13(20)16(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,17,20)

InChIKey

UDUKSHKZUWJBJL-UHFFFAOYSA-N

Compound name

ethyl 2-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.06775 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.075026	163.6
[M+Na]+	314.056968	173.5
[M-H]-	290.060474	165.7
[M+NH4]+	309.101573	175.0
[M+K]+	330.030908	167.5
[M+H-H2O]+	274.065010	154.9
[M+HCOO]-	336.065951	177.8
[M+CH3COO]-	350.081601	196.0
[M+Na-2H]-	312.042416	165.5
[M]+	291.06720142	166.6
[M]-	291.06829858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.