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

literature stripe

Patent stripe

patents stripe