CID 110333

2,4-diisopropylbenzaldehyde

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC(C)C1=CC(=C(C=C1)C=O)C(C)C

InChI

InChI=1S/C13H18O/c1-9(2)11-5-6-12(8-14)13(7-11)10(3)4/h5-10H,1-4H3

InChIKey

BKKSNSNLVYSDPD-UHFFFAOYSA-N

Compound name

2,4-di(propan-2-yl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 190.13577 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]+	191.14305	142.5
[M+Na]+	213.12499	150.0
[M-H]-	189.12849	146.4
[M+NH4]+	208.16959	162.7
[M+K]+	229.09893	148.1
[M+H-H2O]+	173.13303	137.0
[M+HCOO]-	235.13397	164.3
[M+CH3COO]-	249.14962	188.6
[M+Na-2H]-	211.11044	144.9
[M]+	190.13522	144.2
[M]-	190.13632	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe