CID 57927640

1182358-83-3

Structural Information

Molecular Formula
C4H7N3O2
SMILES
CN1C(=NNC1=O)CO
InChI
InChI=1S/C4H7N3O2/c1-7-3(2-8)5-6-4(7)9/h8H,2H2,1H3,(H,6,9)
InChIKey
JVQISFAXAJZVDE-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

129.05383 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.06111 123.1
[M+Na]+ 152.04305 133.8
[M-H]- 128.04655 120.9
[M+NH4]+ 147.08765 142.0
[M+K]+ 168.01699 131.6
[M+H-H2O]+ 112.05109 116.6
[M+HCOO]- 174.05203 143.6
[M+CH3COO]- 188.06768 165.0
[M+Na-2H]- 150.02850 128.8
[M]+ 129.05328 122.5
[M]- 129.05438 122.5
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