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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07503 163.6
[M+Na]+ 314.05697 173.5
[M-H]- 290.06047 165.7
[M+NH4]+ 309.10157 175.0
[M+K]+ 330.03091 167.5
[M+H-H2O]+ 274.06501 154.9
[M+HCOO]- 336.06595 177.8
[M+CH3COO]- 350.08160 196.0
[M+Na-2H]- 312.04242 165.5
[M]+ 291.06720 166.6
[M]- 291.06830 166.6
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.