CID 57424092

914780-90-8

Structural Information

Molecular Formula

C₈H₁₁N₃O

SMILES

C1CC(=O)CCC1N2C=CN=N2

InChI

InChI=1S/C8H11N3O/c12-8-3-1-7(2-4-8)11-6-5-9-10-11/h5-7H,1-4H2

InChIKey

QODZHJFYKBFCAJ-UHFFFAOYSA-N

Compound name

4-(triazol-1-yl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 165.09021 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]+	166.097486	134.8
[M+Na]+	188.079428	142.0
[M-H]-	164.082934	137.0
[M+NH4]+	183.124033	152.7
[M+K]+	204.053368	140.1
[M+H-H2O]+	148.087470	126.0
[M+HCOO]-	210.088411	154.0
[M+CH3COO]-	224.104061	147.2
[M+Na-2H]-	186.064876	139.4
[M]+	165.08966142	130.8
[M]-	165.09075858	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe