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

97
Patents

132.00903 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.01631 120.7
[M+Na]+ 154.99825 131.8
[M-H]- 131.00175 122.5
[M+NH4]+ 150.04285 141.5
[M+K]+ 170.97219 130.8
[M+H-H2O]+ 115.00629 114.8
[M+HCOO]- 177.00723 139.4
[M+CH3COO]- 191.02288 168.7
[M+Na-2H]- 152.98370 128.6
[M]+ 132.00848 124.4
[M]- 132.00958 124.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe