CID 18332323

189130-85-6

Structural Information

Molecular Formula

C₇H₁₁ClN₂O

SMILES

CC(C)CC1=NC(=NO1)CCl

InChI

InChI=1S/C7H11ClN2O/c1-5(2)3-7-9-6(4-8)10-11-7/h5H,3-4H2,1-2H3

InChIKey

MLTXNTRNFCWCPQ-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-5-(2-methylpropyl)-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 174.05598 Da
Monoisotopic Mass: 2.2
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]+	175.06326	135.2
[M+Na]+	197.04520	144.7
[M-H]-	173.04870	136.7
[M+NH4]+	192.08980	154.3
[M+K]+	213.01914	143.3
[M+H-H2O]+	157.05324	128.8
[M+HCOO]-	219.05418	152.0
[M+CH3COO]-	233.06983	178.6
[M+Na-2H]-	195.03065	140.2
[M]+	174.05543	139.4
[M]-	174.05653	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe