CID 11600758

908254-18-2

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CC(=CC=C1C2=CC(=O)NN2)N
InChI
InChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-5H,10H2,(H2,11,12,13)
InChIKey
CCALUSHDADKUJA-UHFFFAOYSA-N
Compound name
5-(4-aminophenyl)-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.07455 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 134.9
[M+Na]+ 198.06377 144.1
[M-H]- 174.06727 136.7
[M+NH4]+ 193.10837 152.4
[M+K]+ 214.03771 138.9
[M+H-H2O]+ 158.07181 127.6
[M+HCOO]- 220.07275 157.0
[M+CH3COO]- 234.08840 147.6
[M+Na-2H]- 196.04922 140.1
[M]+ 175.07400 130.2
[M]- 175.07510 130.2
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

No patent data available for this compound.