CID 976844

4-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

C1CCN(C1)CCOC2=CC=C(C=C2)C=O

InChI

InChI=1S/C13H17NO2/c15-11-12-3-5-13(6-4-12)16-10-9-14-7-1-2-8-14/h3-6,11H,1-2,7-10H2

InChIKey

BBPDRNOYMGEXQX-UHFFFAOYSA-N

Compound name

4-(2-pyrrolidin-1-ylethoxy)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 219.12593 Da
Monoisotopic Mass: 1.9
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]+	220.133206	149.7
[M+Na]+	242.115148	155.7
[M-H]-	218.118654	154.4
[M+NH4]+	237.159753	168.2
[M+K]+	258.089088	153.1
[M+H-H2O]+	202.123190	141.9
[M+HCOO]-	264.124131	171.7
[M+CH3COO]-	278.139781	186.6
[M+Na-2H]-	240.100596	153.0
[M]+	219.12538142	149.4
[M]-	219.12647858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe