CID 7010117

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

Structural Information

Molecular Formula

C₄H₅ClN₂O

SMILES

CC1=NON=C1CCl

InChI

InChI=1S/C4H5ClN2O/c1-3-4(2-5)7-8-6-3/h2H2,1H3

InChIKey

INOQCOXZPZSNGJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 132.00903 Da
Monoisotopic Mass: 0.6
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]+	133.016306	120.7
[M+Na]+	154.998248	131.8
[M-H]-	131.001754	122.5
[M+NH4]+	150.042853	141.5
[M+K]+	170.972188	130.8
[M+H-H2O]+	115.006290	114.8
[M+HCOO]-	177.007231	139.4
[M+CH3COO]-	191.022881	168.7
[M+Na-2H]-	152.983696	128.6
[M]+	132.00848142	124.4
[M]-	132.00957858	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe