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
(2-acetyl-5-anilinopyrazol-3-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]+ 260.10298 157.1
[M+Na]+ 282.08492 164.9
[M-H]- 258.08842 161.9
[M+NH4]+ 277.12952 172.6
[M+K]+ 298.05886 162.6
[M+H-H2O]+ 242.09296 148.5
[M+HCOO]- 304.09390 180.1
[M+CH3COO]- 318.10955 196.4
[M+Na-2H]- 280.07037 160.0
[M]+ 259.09515 159.2
[M]- 259.09625 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.