CID 3364477

3,4-dimethyl-1h-pyrazol-5-ol

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1=C(NNC1=O)C
InChI
InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h1-2H3,(H2,6,7,8)
InChIKey
CMTNHTJUNZPFMW-UHFFFAOYSA-N
Compound name
4,5-dimethyl-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

134
Patents

112.06366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.070936 119.9
[M+Na]+ 135.052878 130.3
[M-H]- 111.056384 119.0
[M+NH4]+ 130.097483 140.9
[M+K]+ 151.026818 127.5
[M+H-H2O]+ 95.060920 114.3
[M+HCOO]- 157.061861 141.2
[M+CH3COO]- 171.077511 162.9
[M+Na-2H]- 133.038326 125.3
[M]+ 112.06311142 117.8
[M]- 112.06420858 117.8
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