CID 23090828

650628-72-1

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

C1CCN(C1)CC2=CC=C(C=C2)C=O

InChI

InChI=1S/C12H15NO/c14-10-12-5-3-11(4-6-12)9-13-7-1-2-8-13/h3-6,10H,1-2,7-9H2

InChIKey

MTBYCACQSYAYCC-UHFFFAOYSA-N

Compound name

4-(pyrrolidin-1-ylmethyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 189.11537 Da
Monoisotopic Mass: 1.7
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]+	190.122646	142.0
[M+Na]+	212.104588	148.6
[M-H]-	188.108094	146.9
[M+NH4]+	207.149193	161.9
[M+K]+	228.078528	145.7
[M+H-H2O]+	172.112630	134.7
[M+HCOO]-	234.113571	164.1
[M+CH3COO]-	248.129221	181.6
[M+Na-2H]-	210.090036	145.9
[M]+	189.11482142	139.9
[M]-	189.11591858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe