CID 12644575

7721-61-1

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC1=CC(=C(C=C1C=O)O)OC

InChI

InChI=1S/C9H10O3/c1-6-3-9(12-2)8(11)4-7(6)5-10/h3-5,11H,1-2H3

InChIKey

WDPJCNNIVOVKPZ-UHFFFAOYSA-N

Compound name

5-hydroxy-4-methoxy-2-methylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 166.06299 Da
Monoisotopic Mass: 1.4
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]+	167.070266	130.5
[M+Na]+	189.052208	140.5
[M-H]-	165.055714	133.9
[M+NH4]+	184.096813	151.2
[M+K]+	205.026148	138.8
[M+H-H2O]+	149.060250	125.6
[M+HCOO]-	211.061191	154.5
[M+CH3COO]-	225.076841	177.4
[M+Na-2H]-	187.037656	136.3
[M]+	166.06244142	133.4
[M]-	166.06353858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe