CID 3038181

32081-46-2

Structural Information

Molecular Formula

C₈H₁₁N₃S

SMILES

CCC(C1=NC=CN=C1)C(=S)N

InChI

InChI=1S/C8H11N3S/c1-2-6(8(9)12)7-5-10-3-4-11-7/h3-6H,2H2,1H3,(H2,9,12)

InChIKey

SJLKYVVYUNFNBO-UHFFFAOYSA-N

Compound name

2-pyrazin-2-ylbutanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 181.06737 Da
Monoisotopic Mass: 0.2
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]+	182.074646	137.8
[M+Na]+	204.056588	145.0
[M-H]-	180.060094	138.3
[M+NH4]+	199.101193	155.0
[M+K]+	220.030528	141.8
[M+H-H2O]+	164.064630	130.5
[M+HCOO]-	226.065571	153.3
[M+CH3COO]-	240.081221	182.4
[M+Na-2H]-	202.042036	140.3
[M]+	181.06682142	136.8
[M]-	181.06791858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe