CID 104711

5-amino-2-(2-chloro-4,6-dimethylphenyl)-2,4-dihydro-3h-pyrazol-3-one

Structural Information

Molecular Formula
C11H12ClN3O
SMILES
CC1=CC(=C(C(=C1)Cl)N2C(=O)CC(=N2)N)C
InChI
InChI=1S/C11H12ClN3O/c1-6-3-7(2)11(8(12)4-6)15-10(16)5-9(13)14-15/h3-4H,5H2,1-2H3,(H2,13,14)
InChIKey
CIBYYNKTGAUUAG-UHFFFAOYSA-N
Compound name
5-amino-2-(2-chloro-4,6-dimethylphenyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

237.0669 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.074176 152.1
[M+Na]+ 260.056118 163.7
[M-H]- 236.059624 156.8
[M+NH4]+ 255.100723 170.2
[M+K]+ 276.030058 158.3
[M+H-H2O]+ 220.064160 145.1
[M+HCOO]- 282.065101 170.3
[M+CH3COO]- 296.080751 193.6
[M+Na-2H]- 258.041566 153.4
[M]+ 237.06635142 153.4
[M]- 237.06744858 153.4
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