CID 11557703

75824-03-2

Structural Information

Molecular Formula

C₇H₈ClN₃O₂S

SMILES

CCOC(=O)C1=C(N=C(N=N1)SC)Cl

InChI

InChI=1S/C7H8ClN3O2S/c1-3-13-6(12)4-5(8)9-7(14-2)11-10-4/h3H2,1-2H3

InChIKey

WXJHHRMJGBPYEG-UHFFFAOYSA-N

Compound name

ethyl 5-chloro-3-methylsulfanyl-1,2,4-triazine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 233.00258 Da
Monoisotopic Mass: 1.6
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]+	234.00986	143.2
[M+Na]+	255.99180	154.1
[M-H]-	231.99530	143.6
[M+NH4]+	251.03640	159.0
[M+K]+	271.96574	150.4
[M+H-H2O]+	215.99984	136.5
[M+HCOO]-	278.00078	154.3
[M+CH3COO]-	292.01643	186.7
[M+Na-2H]-	253.97725	146.2
[M]+	233.00203	149.8
[M]-	233.00313	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe