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]+ 252.113146 156.7
[M+Na]+ 274.095088 168.1
[M-H]- 250.098594 161.5
[M+NH4]+ 269.139693 172.9
[M+K]+ 290.069028 162.9
[M+H-H2O]+ 234.103130 147.6
[M+HCOO]- 296.104071 178.1
[M+CH3COO]- 310.119721 169.6
[M+Na-2H]- 272.080536 162.1
[M]+ 251.10532142 159.9
[M]- 251.10641858 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.