CID 121552836

1909309-17-6

Structural Information

Molecular Formula

C₆H₁₀ClN₃

SMILES

CCN1C(=C(N=N1)C)CCl

InChI

InChI=1S/C6H10ClN3/c1-3-10-6(4-7)5(2)8-9-10/h3-4H2,1-2H3

InChIKey

ZKBZMYUAQJQZKS-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-1-ethyl-4-methyltriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 159.05632 Da
Monoisotopic Mass: 0.8
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]+	160.063596	131.0
[M+Na]+	182.045538	142.2
[M-H]-	158.049044	130.8
[M+NH4]+	177.090143	151.0
[M+K]+	198.019478	139.2
[M+H-H2O]+	142.053580	124.0
[M+HCOO]-	204.054521	148.5
[M+CH3COO]-	218.070171	176.8
[M+Na-2H]-	180.030986	136.2
[M]+	159.05577142	134.3
[M]-	159.05686858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe