CID 44724132

51421-11-5

Structural Information

Molecular Formula
C14H13N3O
SMILES
C1C(=NN(C1=O)CC2=CC=CC3=CC=CC=C32)N
InChI
InChI=1S/C14H13N3O/c15-13-8-14(18)17(16-13)9-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H2,15,16)
InChIKey
DBYDZADEAMAUNV-UHFFFAOYSA-N
Compound name
5-amino-2-(naphthalen-1-ylmethyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.10587 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.113146 153.1
[M+Na]+ 262.095088 162.2
[M-H]- 238.098594 158.1
[M+NH4]+ 257.139693 170.4
[M+K]+ 278.069028 157.1
[M+H-H2O]+ 222.103130 144.5
[M+HCOO]- 284.104071 174.9
[M+CH3COO]- 298.119721 165.4
[M+Na-2H]- 260.080536 157.9
[M]+ 239.10532142 151.6
[M]- 239.10641858 151.6
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

No patent data available for this compound.