CID 263712

Pentamethylbenzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

InChI=1S/C12H16O/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H,1-5H3

InChIKey

RWOZGGOKRKSHKN-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentamethylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 285
Patents: 176.12012 Da
Monoisotopic Mass: 3.2
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]+	177.12740	134.5
[M+Na]+	199.10934	145.7
[M-H]-	175.11284	139.6
[M+NH4]+	194.15394	156.4
[M+K]+	215.08328	143.3
[M+H-H2O]+	159.11738	129.9
[M+HCOO]-	221.11832	158.6
[M+CH3COO]-	235.13397	187.4
[M+Na-2H]-	197.09479	138.1
[M]+	176.11957	138.3
[M]-	176.12067	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe