CID 102641

2-phenylbutyric acid anhydride

Structural Information

Molecular Formula

C₂₀H₂₂O₃

SMILES

CCC(C1=CC=CC=C1)C(=O)OC(=O)C(CC)C2=CC=CC=C2

InChI

InChI=1S/C20H22O3/c1-3-17(15-11-7-5-8-12-15)19(21)23-20(22)18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3

InChIKey

NMVCQWBTTHDUQD-UHFFFAOYSA-N

Compound name

2-phenylbutanoyl 2-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 310.1569 Da
Monoisotopic Mass: 4.9
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]+	311.16418	174.9
[M+Na]+	333.14612	186.9
[M+NH4]+	328.19072	181.8
[M+K]+	349.12006	180.5
[M-H]-	309.14962	178.0
[M+Na-2H]-	331.13157	182.1
[M]+	310.15635	177.4
[M]-	310.15745	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe