CID 386151

Nsc677783

Structural Information

Molecular Formula

C₈H₁₃N₃O

SMILES

CC1=NNC(=O)N1C2CCCC2

InChI

InChI=1S/C8H13N3O/c1-6-9-10-8(12)11(6)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,10,12)

InChIKey

XNILONKCNMYXMA-UHFFFAOYSA-N

Compound name

4-cyclopentyl-3-methyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 167.10587 Da
Monoisotopic Mass: 0.6
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]+	168.113146	135.7
[M+Na]+	190.095088	144.3
[M-H]-	166.098594	137.5
[M+NH4]+	185.139693	155.1
[M+K]+	206.069028	141.8
[M+H-H2O]+	150.103130	127.9
[M+HCOO]-	212.104071	155.7
[M+CH3COO]-	226.119721	174.2
[M+Na-2H]-	188.080536	137.5
[M]+	167.10532142	132.6
[M]-	167.10641858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe