CID 3022331

2,4-dihydro-5-undecyl-3h-pyrazol-3-one

Structural Information

Molecular Formula
C14H26N2O
SMILES
CCCCCCCCCCCC1=NNC(=O)C1
InChI
InChI=1S/C14H26N2O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(17)16-15-13/h2-12H2,1H3,(H,16,17)
InChIKey
YFBPEWHQTCFADX-UHFFFAOYSA-N
Compound name
3-undecyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

238.20451 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.211786 161.5
[M+Na]+ 261.193728 166.4
[M-H]- 237.197234 159.6
[M+NH4]+ 256.238333 177.7
[M+K]+ 277.167668 162.6
[M+H-H2O]+ 221.201770 153.5
[M+HCOO]- 283.202711 179.9
[M+CH3COO]- 297.218361 191.8
[M+Na-2H]- 259.179176 162.3
[M]+ 238.20396142 162.7
[M]- 238.20505858 162.7
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

patents stripe