CID 10877145

3-methoxy-4-methyl-1h-1,2,4-triazol-5(4h)-one

Structural Information

Molecular Formula
C4H7N3O2
SMILES
CN1C(=O)NN=C1OC
InChI
InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)
InChIKey
AMHDHUVBOKXALL-UHFFFAOYSA-N
Compound name
3-methoxy-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

170
Patents

129.05383 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.061106 121.9
[M+Na]+ 152.043048 133.1
[M-H]- 128.046554 121.1
[M+NH4]+ 147.087653 141.6
[M+K]+ 168.016988 131.8
[M+H-H2O]+ 112.051090 115.2
[M+HCOO]- 174.052031 144.0
[M+CH3COO]- 188.067681 167.5
[M+Na-2H]- 150.028496 128.2
[M]+ 129.05328142 123.3
[M]- 129.05437858 123.3
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