CID 139597520

Dtxsid701028630

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CC1=CC=CC=C1C2(C(=NN(C2=O)C(C)C)N)O
InChI
InChI=1S/C13H17N3O2/c1-8(2)16-12(17)13(18,11(14)15-16)10-7-5-4-6-9(10)3/h4-8,18H,1-3H3,(H2,14,15)
InChIKey
VRAARBLWVOZPFG-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-4-(2-methylphenyl)-2-propan-2-ylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

247.13208 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 155.4
[M+Na]+ 270.12130 164.7
[M-H]- 246.12480 158.9
[M+NH4]+ 265.16590 173.2
[M+K]+ 286.09524 161.2
[M+H-H2O]+ 230.12934 148.6
[M+HCOO]- 292.13028 175.5
[M+CH3COO]- 306.14593 194.8
[M+Na-2H]- 268.10675 156.9
[M]+ 247.13153 154.5
[M]- 247.13263 154.5
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

No patent data available for this compound.