CID 80815

2-(4-aminophenyl)-5-methyl-2,4-dihydro-3h-pyrazol-3-one dihydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

131
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

literature stripe

Patent stripe

patents stripe