CID 390701

3-butyl-1,4-dihydropyrazol-5-one

Structural Information

Molecular Formula
C7H12N2O
SMILES
CCCCC1=NNC(=O)C1
InChI
InChI=1S/C7H12N2O/c1-2-3-4-6-5-7(10)9-8-6/h2-5H2,1H3,(H,9,10)
InChIKey
LZKLBLBDAJYESY-UHFFFAOYSA-N
Compound name
3-butyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

140.09496 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.10224 130.1
[M+Na]+ 163.08418 138.0
[M-H]- 139.08768 129.4
[M+NH4]+ 158.12878 150.2
[M+K]+ 179.05812 136.0
[M+H-H2O]+ 123.09222 123.5
[M+HCOO]- 185.09316 150.8
[M+CH3COO]- 199.10881 170.7
[M+Na-2H]- 161.06963 134.6
[M]+ 140.09441 128.7
[M]- 140.09551 128.7
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.