CID 459443

3-[p-(1,1-dimethylpropyl)anilino]-5-pyrazolol

Structural Information

Molecular Formula
C14H19N3O
SMILES
CCC(C)(C)C1=CC=C(C=C1)NC2=CC(=O)NN2
InChI
InChI=1S/C14H19N3O/c1-4-14(2,3)10-5-7-11(8-6-10)15-12-9-13(18)17-16-12/h5-9H,4H2,1-3H3,(H3,15,16,17,18)
InChIKey
OUEYILJOCFCWBU-UHFFFAOYSA-N
Compound name
5-[4-(2-methylbutan-2-yl)anilino]-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.15282 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16010 158.0
[M+Na]+ 268.14204 165.2
[M-H]- 244.14554 159.8
[M+NH4]+ 263.18664 173.0
[M+K]+ 284.11598 159.8
[M+H-H2O]+ 228.15008 150.4
[M+HCOO]- 290.15102 177.3
[M+CH3COO]- 304.16667 191.1
[M+Na-2H]- 266.12749 162.4
[M]+ 245.15227 155.4
[M]- 245.15337 155.4
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.