CID 3614246

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

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1=C(C(=NN1)C)O
InChI
InChI=1S/C5H8N2O/c1-3-5(8)4(2)7-6-3/h8H,1-2H3,(H,6,7)
InChIKey
CTXUDADWQSSNSC-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1H-pyrazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

112.06366 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.070936 120.6
[M+Na]+ 135.052878 130.7
[M-H]- 111.056384 119.7
[M+NH4]+ 130.097483 141.7
[M+K]+ 151.026818 128.5
[M+H-H2O]+ 95.060920 115.0
[M+HCOO]- 157.061861 141.8
[M+CH3COO]- 171.077511 163.7
[M+Na-2H]- 133.038326 126.0
[M]+ 112.06311142 119.2
[M]- 112.06420858 119.2
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