CID 5315469

Bisacumol

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

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

InChI

InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3

InChIKey

NRBFEAZFHRHFFQ-UHFFFAOYSA-N

Compound name

2-methyl-6-(4-methylphenyl)hept-2-en-4-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 135
Patents: 218.16707 Da
Monoisotopic Mass: 4.1
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]+	219.17435	154.0
[M+Na]+	241.15629	159.1
[M-H]-	217.15979	155.8
[M+NH4]+	236.20089	172.0
[M+K]+	257.13023	156.2
[M+H-H2O]+	201.16433	148.3
[M+HCOO]-	263.16527	172.6
[M+CH3COO]-	277.18092	191.0
[M+Na-2H]-	239.14174	154.1
[M]+	218.16652	153.4
[M]-	218.16762	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe