CID 85670735

5-(chloromethyl)-3-cyclopropyl-1-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₇H₁₀ClN₃

SMILES

CN1C(=NC(=N1)C2CC2)CCl

InChI

InChI=1S/C7H10ClN3/c1-11-6(4-8)9-7(10-11)5-2-3-5/h5H,2-4H2,1H3

InChIKey

JOFJJYCGHCTPKT-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-3-cyclopropyl-1-methyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 171.05632 Da
Monoisotopic Mass: 1.0
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]+	172.063596	140.8
[M+Na]+	194.045538	153.0
[M-H]-	170.049044	144.1
[M+NH4]+	189.090143	155.1
[M+K]+	210.019478	148.0
[M+H-H2O]+	154.053580	132.5
[M+HCOO]-	216.054521	158.3
[M+CH3COO]-	230.070171	153.6
[M+Na-2H]-	192.030986	144.9
[M]+	171.05577142	144.9
[M]-	171.05686858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe