CID 712938

350997-70-5

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O

SMILES

CC1=CC=C(C=C1)N2C(=C(C(=N2)C)C=O)Cl

InChI

InChI=1S/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3

InChIKey

KQWYKJSWCFJJFS-UHFFFAOYSA-N

Compound name

5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 234.05598 Da
Monoisotopic Mass: 3.1
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]+	235.06326	149.4
[M+Na]+	257.04520	161.5
[M-H]-	233.04870	154.3
[M+NH4]+	252.08980	167.9
[M+K]+	273.01914	156.1
[M+H-H2O]+	217.05324	142.1
[M+HCOO]-	279.05418	168.2
[M+CH3COO]-	293.06983	190.8
[M+Na-2H]-	255.03065	152.4
[M]+	234.05543	153.7
[M]-	234.05653	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe