CID 520421

3-tert-butyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C7H12N2O
SMILES
CC(C)(C)C1=NNC(=O)C1
InChI
InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)
InChIKey
VDNOHRWEOSDGQX-UHFFFAOYSA-N
Compound name
3-tert-butyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
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 130.9
[M+Na]+ 163.08418 139.4
[M-H]- 139.08768 130.7
[M+NH4]+ 158.12878 151.3
[M+K]+ 179.05812 137.8
[M+H-H2O]+ 123.09222 125.2
[M+HCOO]- 185.09316 150.1
[M+CH3COO]- 199.10881 170.3
[M+Na-2H]- 161.06963 136.2
[M]+ 140.09441 129.0
[M]- 140.09551 129.0
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