CID 15821539

183017-88-1

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C=O)CCl

InChI

InChI=1S/C12H15ClO2/c1-12(2,3)10-5-8(6-13)4-9(7-14)11(10)15/h4-5,7,15H,6H2,1-3H3

InChIKey

XCBPLYMYMBRWTA-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-(chloromethyl)-2-hydroxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 226.07605 Da
Monoisotopic Mass: 3.6
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]+	227.08333	147.6
[M+Na]+	249.06527	157.8
[M-H]-	225.06877	150.7
[M+NH4]+	244.10987	167.1
[M+K]+	265.03921	153.2
[M+H-H2O]+	209.07331	143.8
[M+HCOO]-	271.07425	164.3
[M+CH3COO]-	285.08990	187.9
[M+Na-2H]-	247.05072	152.1
[M]+	226.07550	151.6
[M]-	226.07660	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe