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
3
Annotation Hits

0
References

18
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 153.7
[M+Na]+ 254.12638 165.9
[M+NH4]+ 249.17098 160.5
[M+K]+ 270.10032 162.3
[M-H]- 230.12988 156.0
[M+Na-2H]- 252.11183 159.6
[M]+ 231.13661 155.9
[M]- 231.13771 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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