CID 3034195

7271-49-0

Structural Information

Molecular Formula

C₉H₁₇N₃S

SMILES

CCCCCCCC1=NC(=S)NN1

InChI

InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-8-10-9(13)12-11-8/h2-7H2,1H3,(H2,10,11,12,13)

InChIKey

XTWRQARBVPMUPP-UHFFFAOYSA-N

Compound name

5-heptyl-1,2-dihydro-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 199.11432 Da
Monoisotopic Mass: 2.8
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]+	200.12160	146.8
[M+Na]+	222.10354	156.7
[M+NH4]+	217.14814	153.4
[M+K]+	238.07748	150.2
[M-H]-	198.10704	145.6
[M+Na-2H]-	220.08899	149.4
[M]+	199.11377	148.0
[M]-	199.11487	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe