CID 3032760

Brn 0750977

Structural Information

Molecular Formula

C₁₅H₁₃N₃O

SMILES

CC1=C(C=NN1C2=NC=CC3=CC=CC=C32)C(=O)C

InChI

InChI=1S/C15H13N3O/c1-10-14(11(2)19)9-17-18(10)15-13-6-4-3-5-12(13)7-8-16-15/h3-9H,1-2H3

InChIKey

CUALCSUHQWHGFD-UHFFFAOYSA-N

Compound name

1-(1-isoquinolin-1-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe