CID 121736

2,3-dimethyl-1-(4-nitrophenyl)-3-pyrazolin-5-one

Structural Information

Molecular Formula
C11H11N3O3
SMILES
CC1=CC(=O)N(N1C)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O3/c1-8-7-11(15)13(12(8)2)9-3-5-10(6-4-9)14(16)17/h3-7H,1-2H3
InChIKey
AENIZEZXKCBOIO-UHFFFAOYSA-N
Compound name
1,5-dimethyl-2-(4-nitrophenyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

233.08005 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.087326 148.1
[M+Na]+ 256.069268 158.1
[M-H]- 232.072774 153.7
[M+NH4]+ 251.113873 164.7
[M+K]+ 272.043208 151.1
[M+H-H2O]+ 216.077310 144.9
[M+HCOO]- 278.078251 173.1
[M+CH3COO]- 292.093901 185.4
[M+Na-2H]- 254.054716 154.2
[M]+ 233.07950142 148.7
[M]- 233.08059858 148.7
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

patents stripe