CID 9167320

878218-13-4

Structural Information

Molecular Formula

C₁₁H₉ClN₂O

SMILES

C1=CC=C(C(=C1)CN2C=C(C=N2)C=O)Cl

InChI

InChI=1S/C11H9ClN2O/c12-11-4-2-1-3-10(11)7-14-6-9(8-15)5-13-14/h1-6,8H,7H2

InChIKey

QYTVCQUUYIWDPN-UHFFFAOYSA-N

Compound name

1-[(2-chlorophenyl)methyl]pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.04034 Da
Monoisotopic Mass: 1.9
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]+	221.047616	145.2
[M+Na]+	243.029558	156.0
[M-H]-	219.033064	149.6
[M+NH4]+	238.074163	163.7
[M+K]+	259.003498	150.8
[M+H-H2O]+	203.037600	137.5
[M+HCOO]-	265.038541	164.4
[M+CH3COO]-	279.054191	185.5
[M+Na-2H]-	241.015006	150.2
[M]+	220.03979142	148.4
[M]-	220.04088858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.