CID 22044178

4-(butan-2-yl)benzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

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

InChI

InChI=1S/C11H14O/c1-3-9(2)11-6-4-10(8-12)5-7-11/h4-9H,3H2,1-2H3

InChIKey

IWOPTUDRCTVKBD-UHFFFAOYSA-N

Compound name

4-butan-2-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 162.10446 Da
Monoisotopic Mass: 2.9
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]+	163.11174	135.4
[M+Na]+	185.09368	148.7
[M+NH4]+	180.13828	144.4
[M+K]+	201.06762	141.5
[M-H]-	161.09718	138.0
[M+Na-2H]-	183.07913	142.6
[M]+	162.10391	138.0
[M]-	162.10501	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe