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	149.9
[M+Na]+	257.04520	165.6
[M+NH4]+	252.08980	158.3
[M+K]+	273.01914	159.5
[M-H]-	233.04870	152.9
[M+Na-2H]-	255.03065	157.9
[M]+	234.05543	153.3
[M]-	234.05653	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe