CID 14564086

4-hydroxy-5-isopropyl-2-methylbenzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-7(2)10-5-9(6-12)8(3)4-11(10)13/h4-7,13H,1-3H3

InChIKey

XPYRAGGZLQXCBO-UHFFFAOYSA-N

Compound name

4-hydroxy-2-methyl-5-propan-2-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 178.09938 Da
Monoisotopic Mass: 2.8
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]+	179.106656	136.6
[M+Na]+	201.088598	145.6
[M-H]-	177.092104	139.8
[M+NH4]+	196.133203	156.9
[M+K]+	217.062538	143.4
[M+H-H2O]+	161.096640	131.7
[M+HCOO]-	223.097581	158.7
[M+CH3COO]-	237.113231	182.2
[M+Na-2H]-	199.074046	140.1
[M]+	178.09883142	138.2
[M]-	178.09992858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe