CID 30714

Methyl 5-methyl-1-(2-quinolyl)-4-pyrazolyl ketone

Structural Information

Molecular Formula
C15H13N3O
SMILES
CC1=C(C=NN1C2=CC3=CC=CC=C3C=N2)C(=O)C
InChI
InChI=1S/C15H13N3O/c1-10-14(11(2)19)9-17-18(10)15-7-12-5-3-4-6-13(12)8-16-15/h3-9H,1-2H3
InChIKey
QFURKINDUVMSJB-UHFFFAOYSA-N
Compound name
1-(1-isoquinolin-3-yl-5-methylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.10587 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.11315 156.7
[M+Na]+ 274.09509 168.1
[M-H]- 250.09859 161.5
[M+NH4]+ 269.13969 172.9
[M+K]+ 290.06903 162.9
[M+H-H2O]+ 234.10313 147.6
[M+HCOO]- 296.10407 178.1
[M+CH3COO]- 310.11972 169.6
[M+Na-2H]- 272.08054 162.1
[M]+ 251.10532 159.9
[M]- 251.10642 159.9
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.