CID 135429738

5-methyl-1h-1,2,4-triazol-3-ol

Structural Information

Molecular Formula
C3H5N3O
SMILES
CC1=NNC(=O)N1
InChI
InChI=1S/C3H5N3O/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)
InChIKey
XLSXXXARCKJHOR-UHFFFAOYSA-N
Compound name
3-methyl-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1191
Patents

99.04326 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.05054 115.9
[M+Na]+ 122.03248 126.2
[M-H]- 98.035984 113.5
[M+NH4]+ 117.07708 135.8
[M+K]+ 138.00642 123.9
[M+H-H2O]+ 82.040520 109.4
[M+HCOO]- 144.04146 136.6
[M+CH3COO]- 158.05711 158.7
[M+Na-2H]- 120.01793 122.9
[M]+ 99.042711 113.2
[M]- 99.043809 113.2
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