CID 4111803

3-methyl-1,2,5-oxadiazole

Structural Information

Molecular Formula
C3H4N2O
SMILES
CC1=NON=C1
InChI
InChI=1S/C3H4N2O/c1-3-2-4-6-5-3/h2H,1H3
InChIKey
WBILDQZWYMFRNR-UHFFFAOYSA-N
Compound name
3-methyl-1,2,5-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1279
Patents

84.032364 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.039640 109.6
[M+Na]+ 107.021582 119.6
[M-H]- 83.025088 111.5
[M+NH4]+ 102.066187 131.3
[M+K]+ 122.995522 120.9
[M+H-H2O]+ 67.029624 103.4
[M+HCOO]- 129.030565 133.5
[M+CH3COO]- 143.046215 160.7
[M+Na-2H]- 105.007030 119.4
[M]+ 84.03181542 111.0
[M]- 84.03291258 111.0
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