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]+ 232.144436 153.3
[M+Na]+ 254.126378 162.7
[M-H]- 230.129884 156.8
[M+NH4]+ 249.170983 169.8
[M+K]+ 270.100318 158.0
[M+H-H2O]+ 214.134420 145.7
[M+HCOO]- 276.135361 174.5
[M+CH3COO]- 290.151011 192.9
[M+Na-2H]- 252.111826 154.2
[M]+ 231.13661142 152.0
[M]- 231.13770858 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

literature stripe

Patent stripe

patents stripe