CID 43121477

4-(4-formyl-1h-pyrazol-3-yl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₇N₃O

SMILES

C1=CC(=CC=C1C#N)C2=C(C=NN2)C=O

InChI

InChI=1S/C11H7N3O/c12-5-8-1-3-9(4-2-8)11-10(7-15)6-13-14-11/h1-4,6-7H,(H,13,14)

InChIKey

KBPVXCZCKMUARN-UHFFFAOYSA-N

Compound name

4-(4-formyl-1H-pyrazol-5-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 197.05891 Da
Monoisotopic Mass: 1.1
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]+	198.06619	144.7
[M+Na]+	220.04813	157.5
[M+NH4]+	215.09273	148.7
[M+K]+	236.02207	149.4
[M-H]-	196.05163	139.3
[M+Na-2H]-	218.03358	149.5
[M]+	197.05836	144.0
[M]-	197.05946	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe