CID 70883705

1185726-73-1

Structural Information

Molecular Formula

C₁₆H₂₄O₃

SMILES

CCCCOC1=CC=C(C=C1)CC(=O)OCCCC

InChI

InChI=1S/C16H24O3/c1-3-5-11-18-15-9-7-14(8-10-15)13-16(17)19-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3

InChIKey

XANNDSOAOAKZDI-UHFFFAOYSA-N

Compound name

butyl 2-(4-butoxyphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 264.17255 Da
Monoisotopic Mass: 4.2
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]+	265.17983	164.7
[M+Na]+	287.16177	170.1
[M-H]-	263.16527	167.5
[M+NH4]+	282.20637	181.5
[M+K]+	303.13571	167.9
[M+H-H2O]+	247.16981	157.6
[M+HCOO]-	309.17075	186.9
[M+CH3COO]-	323.18640	198.9
[M+Na-2H]-	285.14722	167.2
[M]+	264.17200	170.5
[M]-	264.17310	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe