CID 66657

1-(3-aminophenyl)-3-methyl-1h-pyrazol-5(4h)-one

Structural Information

Molecular Formula
C10H11N3O
SMILES
CC1=NN(C(=O)C1)C2=CC=CC(=C2)N
InChI
InChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3
InChIKey
LCYJOUXSUHOSCW-UHFFFAOYSA-N
Compound name
2-(3-aminophenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

128
Patents

189.09021 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.09749 139.8
[M+Na]+ 212.07943 149.3
[M-H]- 188.08293 144.2
[M+NH4]+ 207.12403 158.4
[M+K]+ 228.05337 145.9
[M+H-H2O]+ 172.08747 132.0
[M+HCOO]- 234.08841 163.1
[M+CH3COO]- 248.10406 184.4
[M+Na-2H]- 210.06488 143.7
[M]+ 189.08966 138.1
[M]- 189.09076 138.1
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