CID 326

4-isopropylbenzaldehyde

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

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

InChI

InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

InChIKey

WTWBUQJHJGUZCY-UHFFFAOYSA-N

Compound name

4-propan-2-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 93
References: 11675
Patents: 148.08882 Da
Monoisotopic Mass: 2.7
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]+	149.09610	129.6
[M+Na]+	171.07804	137.6
[M-H]-	147.08154	133.5
[M+NH4]+	166.12264	151.2
[M+K]+	187.05198	136.0
[M+H-H2O]+	131.08608	124.3
[M+HCOO]-	193.08702	153.3
[M+CH3COO]-	207.10267	177.5
[M+Na-2H]-	169.06349	135.5
[M]+	148.08827	130.4
[M]-	148.08937	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe