CID 459444

1-acetyl-3-anilino-5-pyrazolol, acetate

Structural Information

Molecular Formula
C13H13N3O3
SMILES
CC(=O)N1C(=CC(=N1)NC2=CC=CC=C2)OC(=O)C
InChI
InChI=1S/C13H13N3O3/c1-9(17)16-13(19-10(2)18)8-12(15-16)14-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15)
InChIKey
VTSPDYKUVKODKN-UHFFFAOYSA-N
Compound name
(1-acetyl-3-anilinopyrazol-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0957 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.102976 157.1
[M+Na]+ 282.084918 164.9
[M-H]- 258.088424 161.9
[M+NH4]+ 277.129523 172.6
[M+K]+ 298.058858 162.6
[M+H-H2O]+ 242.092960 148.5
[M+HCOO]- 304.093901 180.1
[M+CH3COO]- 318.109551 196.4
[M+Na-2H]- 280.070366 160.0
[M]+ 259.09515142 159.2
[M]- 259.09624858 159.2
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.