CID 102487301

Ns00133329

Structural Information

Molecular Formula
C10H9ClN2O2
SMILES
C1=CC=C(C=C1)N2C(=O)C(=C(N2)CO)Cl
InChI
InChI=1S/C10H9ClN2O2/c11-9-8(6-14)12-13(10(9)15)7-4-2-1-3-5-7/h1-5,12,14H,6H2
InChIKey
YUEINDSNLNGRNK-UHFFFAOYSA-N
Compound name
4-chloro-5-(hydroxymethyl)-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.03525 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.042526 144.7
[M+Na]+ 247.024468 155.8
[M-H]- 223.027974 146.9
[M+NH4]+ 242.069073 161.9
[M+K]+ 262.998408 149.6
[M+H-H2O]+ 207.032510 138.0
[M+HCOO]- 269.033451 161.4
[M+CH3COO]- 283.049101 180.8
[M+Na-2H]- 245.009916 148.6
[M]+ 224.03470142 145.7
[M]- 224.03579858 145.7
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

No patent data available for this compound.