CID 4962560

854137-67-0

Structural Information

Molecular Formula

C₆H₁₀N₄OS

SMILES

CN1C(=NNC1=S)CCC(=O)N

InChI

InChI=1S/C6H10N4OS/c1-10-5(3-2-4(7)11)8-9-6(10)12/h2-3H2,1H3,(H2,7,11)(H,9,12)

InChIKey

XURJWYJEGGMNDL-UHFFFAOYSA-N

Compound name

3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 186.05753 Da
Monoisotopic Mass: -1.2
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]+	187.064806	138.6
[M+Na]+	209.046748	148.5
[M-H]-	185.050254	137.4
[M+NH4]+	204.091353	156.0
[M+K]+	225.020688	144.6
[M+H-H2O]+	169.054790	131.8
[M+HCOO]-	231.055731	154.2
[M+CH3COO]-	245.071381	179.6
[M+Na-2H]-	207.032196	138.7
[M]+	186.05698142	138.4
[M]-	186.05807858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe