CID 21766329

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

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1=CN(NC1=O)C
InChI
InChI=1S/C5H8N2O/c1-4-3-7(2)6-5(4)8/h3H,1-2H3,(H,6,8)
InChIKey
POYXMTCMZAMQAW-UHFFFAOYSA-N
Compound name
2,4-dimethyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

112.06366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.070936 118.7
[M+Na]+ 135.052878 129.5
[M-H]- 111.056384 119.2
[M+NH4]+ 130.097483 140.5
[M+K]+ 151.026818 127.7
[M+H-H2O]+ 95.060920 113.0
[M+HCOO]- 157.061861 141.6
[M+CH3COO]- 171.077511 165.5
[M+Na-2H]- 133.038326 124.7
[M]+ 112.06311142 118.5
[M]- 112.06420858 118.5
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