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 140.6
[M+Na]+ 203.11549 150.0
[M-H]- 179.11899 142.3
[M+NH4]+ 198.16009 160.6
[M+K]+ 219.08943 148.8
[M+H-H2O]+ 163.12353 134.7
[M+HCOO]- 225.12447 160.9
[M+CH3COO]- 239.14012 183.7
[M+Na-2H]- 201.10094 144.2
[M]+ 180.12572 143.0
[M]- 180.12682 143.0
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.