CID 13175019

64622-21-5

Structural Information

Molecular Formula

C₁₆H₂₄O₄

SMILES

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

InChI

InChI=1S/C16H24O4/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)20-10-15(18)9-17/h4-7,11-12,15,17-18H,8-10H2,1-3H3

InChIKey

UIMOFRMULCSFFF-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 280.16745 Da
Monoisotopic Mass: 2.6
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]+	281.174726	168.7
[M+Na]+	303.156668	172.3
[M-H]-	279.160174	168.8
[M+NH4]+	298.201273	183.1
[M+K]+	319.130608	170.6
[M+H-H2O]+	263.164710	162.3
[M+HCOO]-	325.165651	185.0
[M+CH3COO]-	339.181301	198.6
[M+Na-2H]-	301.142116	166.5
[M]+	280.16690142	170.2
[M]-	280.16799858	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe