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]+ 278.12880 164.3
[M+Na]+ 300.11074 172.7
[M-H]- 276.11424 171.7
[M+NH4]+ 295.15534 178.6
[M+K]+ 316.08468 167.2
[M+H-H2O]+ 260.11878 154.6
[M+HCOO]- 322.11972 187.0
[M+CH3COO]- 336.13537 176.0
[M+Na-2H]- 298.09619 166.7
[M]+ 277.12097 163.3
[M]- 277.12207 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.