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]+ 176.081826 134.9
[M+Na]+ 198.063768 144.1
[M-H]- 174.067274 136.7
[M+NH4]+ 193.108373 152.4
[M+K]+ 214.037708 138.9
[M+H-H2O]+ 158.071810 127.6
[M+HCOO]- 220.072751 157.0
[M+CH3COO]- 234.088401 147.6
[M+Na-2H]- 196.049216 140.1
[M]+ 175.07400142 130.2
[M]- 175.07509858 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.