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]+ 248.139356 155.4
[M+Na]+ 270.121298 164.7
[M-H]- 246.124804 158.9
[M+NH4]+ 265.165903 173.2
[M+K]+ 286.095238 161.2
[M+H-H2O]+ 230.129340 148.6
[M+HCOO]- 292.130281 175.5
[M+CH3COO]- 306.145931 194.8
[M+Na-2H]- 268.106746 156.9
[M]+ 247.13153142 154.5
[M]- 247.13262858 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.