CID 42851

58817-05-3

Structural Information

Molecular Formula

C₁₇H₂₇NO₂

SMILES

CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C

InChI

InChI=1S/C17H27NO2/c1-4-5-6-7-8-9-14-20-17(19)15-10-12-16(13-11-15)18(2)3/h10-13H,4-9,14H2,1-3H3

InChIKey

YAGMLECKUBJRNO-UHFFFAOYSA-N

Compound name

octyl 4-(dimethylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 3843
Patents: 277.2042 Da
Monoisotopic Mass: 5.8
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]+	278.21148	169.6
[M+Na]+	300.19342	180.1
[M+NH4]+	295.23802	176.7
[M+K]+	316.16736	172.9
[M-H]-	276.19692	171.9
[M+Na-2H]-	298.17887	174.6
[M]+	277.20365	171.6
[M]-	277.20475	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe