CID 162345641

Ns00133340

Structural Information

Molecular Formula
C14H20N2O4
SMILES
CC(CO)C1(C(N(N(C1=O)C2=CC=CC=C2)C)CO)O
InChI
InChI=1S/C14H20N2O4/c1-10(8-17)14(20)12(9-18)15(2)16(13(14)19)11-6-4-3-5-7-11/h3-7,10,12,17-18,20H,8-9H2,1-2H3
InChIKey
YKUKPNGFYBYNMA-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(hydroxymethyl)-4-(1-hydroxypropan-2-yl)-1-methyl-2-phenylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1423 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.149576 163.9
[M+Na]+ 303.131518 171.3
[M-H]- 279.135024 164.6
[M+NH4]+ 298.176123 179.2
[M+K]+ 319.105458 167.8
[M+H-H2O]+ 263.139560 157.6
[M+HCOO]- 325.140501 179.1
[M+CH3COO]- 339.156151 193.3
[M+Na-2H]- 301.116966 163.7
[M]+ 280.14175142 162.9
[M]- 280.14284858 162.9
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.