CID 9430043

879996-61-9

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

CC1=CC(=CC=C1)C2=C(C=NN2)C=O

InChI

InChI=1S/C11H10N2O/c1-8-3-2-4-9(5-8)11-10(7-14)6-12-13-11/h2-7H,1H3,(H,12,13)

InChIKey

DMYBJXNQJAEREE-UHFFFAOYSA-N

Compound name

5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.07932 Da
Monoisotopic Mass: 1.7
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]+	187.086596	138.8
[M+Na]+	209.068538	148.5
[M-H]-	185.072044	142.2
[M+NH4]+	204.113143	157.2
[M+K]+	225.042478	144.2
[M+H-H2O]+	169.076580	131.3
[M+HCOO]-	231.077521	161.3
[M+CH3COO]-	245.093171	179.1
[M+Na-2H]-	207.053986	144.0
[M]+	186.07877142	138.3
[M]-	186.07986858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe