CID 818637

210825-08-4

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂

SMILES

CC1=CC=C(O1)C2=NN(C=C2C=O)C3=CC=CC=C3

InChI

InChI=1S/C15H12N2O2/c1-11-7-8-14(19-11)15-12(10-18)9-17(16-15)13-5-3-2-4-6-13/h2-10H,1H3

InChIKey

SSPIACVNXSPAPC-UHFFFAOYSA-N

Compound name

3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 11
Patents: 252.08987 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]+	253.09715	153.5
[M+Na]+	275.07909	165.0
[M-H]-	251.08259	163.0
[M+NH4]+	270.12369	170.4
[M+K]+	291.05303	161.8
[M+H-H2O]+	235.08713	145.5
[M+HCOO]-	297.08807	179.0
[M+CH3COO]-	311.10372	167.9
[M+Na-2H]-	273.06454	157.3
[M]+	252.08932	158.4
[M]-	252.09042	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe