CID 45792207

1-(1-tert-butyl-3-methyl-1h-pyrazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C10H16N2O
SMILES
CC1=NN(C=C1C(=O)C)C(C)(C)C
InChI
InChI=1S/C10H16N2O/c1-7-9(8(2)13)6-12(11-7)10(3,4)5/h6H,1-5H3
InChIKey
UKBSYRPUXFBPFQ-UHFFFAOYSA-N
Compound name
1-(1-tert-butyl-3-methylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.12627 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.13355 141.6
[M+Na]+ 203.11549 152.5
[M+NH4]+ 198.16009 148.5
[M+K]+ 219.08943 149.9
[M-H]- 179.11899 140.8
[M+Na-2H]- 201.10094 145.8
[M]+ 180.12572 142.8
[M]- 180.12682 142.8
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

No patent data available for this compound.