CID 6453136

55138-52-8

Structural Information

Molecular Formula

C₁₈H₃₁NO

SMILES

CC(C)CCCCCCC1=CC(=C(C=C1)O)CN(C)C

InChI

InChI=1S/C18H31NO/c1-15(2)9-7-5-6-8-10-16-11-12-18(20)17(13-16)14-19(3)4/h11-13,15,20H,5-10,14H2,1-4H3

InChIKey

NOKHOJCRNXGBQS-UHFFFAOYSA-N

Compound name

2-[(dimethylamino)methyl]-4-(7-methyloctyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 277.24057 Da
Monoisotopic Mass: 5.7
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]+	278.24785	173.0
[M+Na]+	300.22979	177.0
[M-H]-	276.23329	175.7
[M+NH4]+	295.27439	189.3
[M+K]+	316.20373	174.4
[M+H-H2O]+	260.23783	165.8
[M+HCOO]-	322.23877	193.8
[M+CH3COO]-	336.25442	209.3
[M+Na-2H]-	298.21524	172.7
[M]+	277.24002	176.4
[M]-	277.24112	176.4

Literature stripe

literature stripe

Patent stripe

patents stripe