CID 66669860

Schembl374024

Structural Information

Molecular Formula
C13H17N3O
SMILES
CC1=CC=CC=C1C2=C(NN(C2=O)C(C)C)N
InChI
InChI=1S/C13H17N3O/c1-8(2)16-13(17)11(12(14)15-16)10-7-5-4-6-9(10)3/h4-8,15H,14H2,1-3H3
InChIKey
PAVOPGYTDLNLBE-UHFFFAOYSA-N
Compound name
5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

33
Patents

231.13716 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 153.3
[M+Na]+ 254.12638 162.7
[M-H]- 230.12988 156.8
[M+NH4]+ 249.17098 169.8
[M+K]+ 270.10032 158.0
[M+H-H2O]+ 214.13442 145.7
[M+HCOO]- 276.13536 174.5
[M+CH3COO]- 290.15101 192.9
[M+Na-2H]- 252.11183 154.2
[M]+ 231.13661 152.0
[M]- 231.13771 152.0
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.