CID 25220855

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

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1C(=NNC1=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
InChIKey
GTLROTJOCPBZQQ-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.07455 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 135.6
[M+Na]+ 198.06377 144.2
[M-H]- 174.06727 138.4
[M+NH4]+ 193.10837 153.7
[M+K]+ 214.03771 140.2
[M+H-H2O]+ 158.07181 128.0
[M+HCOO]- 220.07275 157.7
[M+CH3COO]- 234.08840 148.4
[M+Na-2H]- 196.04922 140.3
[M]+ 175.07400 131.3
[M]- 175.07510 131.3
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