CID 101531

65-14-5

Structural Information

Molecular Formula

C₁₇H₁₇NO₂

SMILES

CCC(C1=CC=C(C=C1)O)C(C#N)C2=CC=C(C=C2)O

InChI

InChI=1S/C17H17NO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2H2,1H3

InChIKey

MUSZSITXXJNLPD-UHFFFAOYSA-N

Compound name

2,3-bis(4-hydroxyphenyl)pentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 267.12592 Da
Monoisotopic Mass: 3.7
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]+	268.133196	168.1
[M+Na]+	290.115138	176.4
[M-H]-	266.118644	171.0
[M+NH4]+	285.159743	181.4
[M+K]+	306.089078	170.4
[M+H-H2O]+	250.123180	154.7
[M+HCOO]-	312.124121	183.6
[M+CH3COO]-	326.139771	206.0
[M+Na-2H]-	288.100586	169.1
[M]+	267.12537142	161.7
[M]-	267.12646858	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe