CID 76665

3201-20-5

Structural Information

Molecular Formula
C6H10N2O
SMILES
CC1=NNC(=O)C1(C)C
InChI
InChI=1S/C6H10N2O/c1-4-6(2,3)5(9)8-7-4/h1-3H3,(H,8,9)
InChIKey
OYYADIVZIRDZGB-UHFFFAOYSA-N
Compound name
3,4,4-trimethyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

126.079315 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.086591 123.0
[M+Na]+ 149.068533 133.3
[M-H]- 125.072039 123.5
[M+NH4]+ 144.113138 146.2
[M+K]+ 165.042473 131.8
[M+H-H2O]+ 109.076575 118.1
[M+HCOO]- 171.077516 144.3
[M+CH3COO]- 185.093166 168.4
[M+Na-2H]- 147.053981 128.9
[M]+ 126.07876642 122.1
[M]- 126.07986358 122.1
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