CID 53621880

5-chloro-3-(propan-2-yl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C5H7ClN2O
SMILES
CC(C)C1=NOC(=N1)Cl
InChI
InChI=1S/C5H7ClN2O/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3
InChIKey
FBIASHIOEXPRSD-UHFFFAOYSA-N
Compound name
5-chloro-3-propan-2-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

146.02469 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.03197 125.6
[M+Na]+ 169.01391 136.0
[M-H]- 145.01741 127.5
[M+NH4]+ 164.05851 145.9
[M+K]+ 184.98785 135.2
[M+H-H2O]+ 129.02195 119.7
[M+HCOO]- 191.02289 143.1
[M+CH3COO]- 205.03854 172.6
[M+Na-2H]- 166.99936 131.8
[M]+ 146.02414 129.2
[M]- 146.02524 129.2
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