CID 23005702

1-[3,5-dimethyl-1-(propan-2-yl)-1h-pyrazol-4-yl]ethan-1-one

Structural Information

Molecular Formula
C10H16N2O
SMILES
CC1=C(C(=NN1C(C)C)C)C(=O)C
InChI
InChI=1S/C10H16N2O/c1-6(2)12-8(4)10(9(5)13)7(3)11-12/h6H,1-5H3
InChIKey
BJYVVHKNACUSFK-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.12627 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.133546 139.5
[M+Na]+ 203.115488 149.1
[M-H]- 179.118994 141.4
[M+NH4]+ 198.160093 159.6
[M+K]+ 219.089428 147.9
[M+H-H2O]+ 163.123530 133.3
[M+HCOO]- 225.124471 160.4
[M+CH3COO]- 239.140121 186.1
[M+Na-2H]- 201.100936 140.5
[M]+ 180.12572142 142.3
[M]- 180.12681858 142.3
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.