CID 54587860

(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile

Structural Information

Molecular Formula
C5H5N3O
SMILES
CC1=NOC(=N1)CC#N
InChI
InChI=1S/C5H5N3O/c1-4-7-5(2-3-6)9-8-4/h2H2,1H3
InChIKey
VASMWVCYNGXIJC-UHFFFAOYSA-N
Compound name
2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

123.04326 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.05054 116.7
[M+Na]+ 146.03248 127.8
[M-H]- 122.03598 117.6
[M+NH4]+ 141.07708 134.6
[M+K]+ 162.00642 127.9
[M+H-H2O]+ 106.04052 102.8
[M+HCOO]- 168.04146 136.1
[M+CH3COO]- 182.05711 182.5
[M+Na-2H]- 144.01793 124.4
[M]+ 123.04271 113.7
[M]- 123.04381 113.7
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