CID 23462263

1432681-31-6

Structural Information

Molecular Formula

C₇H₁₂ClN₃

SMILES

CC(C)C1=NN=C(N1C)CCl

InChI

InChI=1S/C7H12ClN3/c1-5(2)7-10-9-6(4-8)11(7)3/h5H,4H2,1-3H3

InChIKey

KKFJVHOSDFPIKI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 173.07198 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]+	174.07926	135.5
[M+Na]+	196.06120	146.0
[M-H]-	172.06470	135.4
[M+NH4]+	191.10580	155.0
[M+K]+	212.03514	143.2
[M+H-H2O]+	156.06924	128.5
[M+HCOO]-	218.07018	151.7
[M+CH3COO]-	232.08583	180.7
[M+Na-2H]-	194.04665	139.1
[M]+	173.07143	138.6
[M]-	173.07253	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe