CID 818289

66533-64-0

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

CCSC1=NC(=CN=C1)C(=O)O

InChI

InChI=1S/C7H8N2O2S/c1-2-12-6-4-8-3-5(9-6)7(10)11/h3-4H,2H2,1H3,(H,10,11)

InChIKey

FRMBIAOUEAWTMH-UHFFFAOYSA-N

Compound name

6-ethylsulfanylpyrazine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 184.03065 Da
Monoisotopic Mass: 0.9
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]+	185.037926	135.7
[M+Na]+	207.019868	144.6
[M-H]-	183.023374	135.8
[M+NH4]+	202.064473	152.8
[M+K]+	222.993808	141.8
[M+H-H2O]+	167.027910	129.0
[M+HCOO]-	229.028851	151.2
[M+CH3COO]-	243.044501	177.0
[M+Na-2H]-	205.005316	139.2
[M]+	184.03010142	138.0
[M]-	184.03119858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe