CID 2766847

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

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1=CC(=O)N(N1)C
InChI
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3
InChIKey
JXPVQFCUIAKFLT-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1056
Patents

112.06366 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.07094 118.7
[M+Na]+ 135.05288 129.5
[M-H]- 111.05638 119.2
[M+NH4]+ 130.09748 140.5
[M+K]+ 151.02682 127.7
[M+H-H2O]+ 95.060920 113.0
[M+HCOO]- 157.06186 141.6
[M+CH3COO]- 171.07751 165.5
[M+Na-2H]- 133.03833 124.7
[M]+ 112.06311 118.5
[M]- 112.06421 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

literature stripe

Patent stripe

patents stripe