CID 4200997

1-(4-methylphenyl)-3-buten-1-ol

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CC1=CC=C(C=C1)C(CC=C)O

InChI

InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h3,5-8,11-12H,1,4H2,2H3

InChIKey

RCKGDEZXTBRGHR-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)but-3-en-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 162.10446 Da
Monoisotopic Mass: 2.5
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]+	163.111736	135.2
[M+Na]+	185.093678	142.4
[M-H]-	161.097184	137.5
[M+NH4]+	180.138283	155.5
[M+K]+	201.067618	139.5
[M+H-H2O]+	145.101720	130.0
[M+HCOO]-	207.102661	157.1
[M+CH3COO]-	221.118311	177.8
[M+Na-2H]-	183.079126	140.0
[M]+	162.10391142	134.5
[M]-	162.10500858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe