CID 3023404

94086-78-9

Structural Information

Molecular Formula

C₁₇H₂₇NO₄

SMILES

CC(C)OC(=O)CCCC1=CC=C(C=C1)N(CCO)CCO

InChI

InChI=1S/C17H27NO4/c1-14(2)22-17(21)5-3-4-15-6-8-16(9-7-15)18(10-12-19)11-13-20/h6-9,14,19-20H,3-5,10-13H2,1-2H3

InChIKey

QDRCRYJKFQEJNJ-UHFFFAOYSA-N

Compound name

propan-2-yl 4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 309.194 Da
Monoisotopic Mass: 0.3
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]+	310.201276	177.2
[M+Na]+	332.183218	180.0
[M-H]-	308.186724	178.2
[M+NH4]+	327.227823	190.7
[M+K]+	348.157158	178.4
[M+H-H2O]+	292.191260	169.5
[M+HCOO]-	354.192201	196.6
[M+CH3COO]-	368.207851	208.1
[M+Na-2H]-	330.168666	176.5
[M]+	309.19345142	180.7
[M]-	309.19454858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.