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]+ 181.133546 140.6
[M+Na]+ 203.115488 150.0
[M-H]- 179.118994 142.3
[M+NH4]+ 198.160093 160.6
[M+K]+ 219.089428 148.8
[M+H-H2O]+ 163.123530 134.7
[M+HCOO]- 225.124471 160.9
[M+CH3COO]- 239.140121 183.7
[M+Na-2H]- 201.100936 144.2
[M]+ 180.12572142 143.0
[M]- 180.12681858 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.