CID 12774825

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

Structural Information

Molecular Formula
C4H5ClN2O
SMILES
CC1=NOC(=N1)CCl
InChI
InChI=1S/C4H5ClN2O/c1-3-6-4(2-5)8-7-3/h2H2,1H3
InChIKey
FYDQQEVRVKAASZ-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

454
Patents

132.00903 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe