CID 4229830

618091-07-9

Structural Information

Molecular Formula
C17H15N3O
SMILES
CC1=CC(=CC=C1)C(=O)C2=C(N(N=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C17H15N3O/c1-12-6-5-7-13(10-12)16(21)15-11-19-20(17(15)18)14-8-3-2-4-9-14/h2-11H,18H2,1H3
InChIKey
PAYNTIBIKBNHHH-UHFFFAOYSA-N
Compound name
(5-amino-1-phenylpyrazol-4-yl)-(3-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.12152 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.128796 164.3
[M+Na]+ 300.110738 172.7
[M-H]- 276.114244 171.7
[M+NH4]+ 295.155343 178.6
[M+K]+ 316.084678 167.2
[M+H-H2O]+ 260.118780 154.6
[M+HCOO]- 322.119721 187.0
[M+CH3COO]- 336.135371 176.0
[M+Na-2H]- 298.096186 166.7
[M]+ 277.12097142 163.3
[M]- 277.12206858 163.3
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

No patent data available for this compound.