CID 5114536

56795-92-7

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂

SMILES

C1=CC=C(C=C1)COC2=NC=C3C(=C2)C(=CN3)C=O

InChI

InChI=1S/C15H12N2O2/c18-9-12-7-16-14-8-17-15(6-13(12)14)19-10-11-4-2-1-3-5-11/h1-9,16H,10H2

InChIKey

OZWLZROTVDCROC-UHFFFAOYSA-N

Compound name

5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridine-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 252.08987 Da
Monoisotopic Mass: 2.2
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]+	253.097146	154.8
[M+Na]+	275.079088	165.0
[M-H]-	251.082594	159.2
[M+NH4]+	270.123693	171.3
[M+K]+	291.053028	159.3
[M+H-H2O]+	235.087130	146.3
[M+HCOO]-	297.088071	177.4
[M+CH3COO]-	311.103721	167.4
[M+Na-2H]-	273.064536	161.8
[M]+	252.08932142	157.3
[M]-	252.09041858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe