CID 107513

4173-73-3

Structural Information

Molecular Formula
C17H15N3O
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C=NC3=CC=CC=C3
InChI
InChI=1S/C17H15N3O/c1-13-16(12-18-14-8-4-2-5-9-14)17(21)20(19-13)15-10-6-3-7-11-15/h2-12,19H,1H3
InChIKey
XIOAQEDPIRQHPA-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

8
Patents

277.12152 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12880 165.0
[M+Na]+ 300.11074 180.3
[M+NH4]+ 295.15534 172.8
[M+K]+ 316.08468 173.6
[M-H]- 276.11424 170.7
[M+Na-2H]- 298.09619 175.6
[M]+ 277.12097 168.8
[M]- 277.12207 168.8
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

patents stripe