CID 77794

3-amino-1-phenyl-2-pyrazolin-5-one

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1C(=NN(C1=O)C2=CC=CC=C2)N
InChI
InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKey
LPOVZHYARSAVIZ-UHFFFAOYSA-N
Compound name
5-amino-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

128
Patents

175.07455 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 135.0
[M+Na]+ 198.06377 144.0
[M-H]- 174.06727 139.2
[M+NH4]+ 193.10837 153.8
[M+K]+ 214.03771 140.9
[M+H-H2O]+ 158.07181 127.1
[M+HCOO]- 220.07275 158.7
[M+CH3COO]- 234.08840 180.2
[M+Na-2H]- 196.04922 140.2
[M]+ 175.07400 132.6
[M]- 175.07510 132.6
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