CID 18690800

1261679-51-9

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC(C)(C)C1=CC=CC=C1CCC=O

InChI

InChI=1S/C13H18O/c1-13(2,3)12-9-5-4-7-11(12)8-6-10-14/h4-5,7,9-10H,6,8H2,1-3H3

InChIKey

HDZVVTZXKLXSKU-UHFFFAOYSA-N

Compound name

3-(2-tert-butylphenyl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 190.13577 Da
Monoisotopic Mass: 3.3
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	143.5
[M+Na]+	213.12499	151.1
[M-H]-	189.12849	147.2
[M+NH4]+	208.16959	163.7
[M+K]+	229.09893	148.6
[M+H-H2O]+	173.13303	138.2
[M+HCOO]-	235.13397	165.7
[M+CH3COO]-	249.14962	185.4
[M+Na-2H]-	211.11044	149.7
[M]+	190.13522	145.6
[M]-	190.13632	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe