CID 819297

3,6-dimethylsalicylaldehyde

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

CC1=C(C(=C(C=C1)C)O)C=O

InChI

InChI=1S/C9H10O2/c1-6-3-4-7(2)9(11)8(6)5-10/h3-5,11H,1-2H3

InChIKey

WTHUWXPBPNTSHJ-UHFFFAOYSA-N

Compound name

2-hydroxy-3,6-dimethylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 208
Patents: 150.06808 Da
Monoisotopic Mass: 2.3
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]+	151.07536	127.2
[M+Na]+	173.05730	137.4
[M-H]-	149.06080	130.7
[M+NH4]+	168.10190	148.7
[M+K]+	189.03124	135.2
[M+H-H2O]+	133.06534	122.7
[M+HCOO]-	195.06628	151.1
[M+CH3COO]-	209.08193	175.3
[M+Na-2H]-	171.04275	133.1
[M]+	150.06753	128.7
[M]-	150.06863	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe