CID 11971032

87848-97-3

Structural Information

Molecular Formula

C₁₆H₁₅NO₃

SMILES

CC1=CC=C(C=C1)C2(OCCO2)C3=CC=CC(=N3)C=O

InChI

InChI=1S/C16H15NO3/c1-12-5-7-13(8-6-12)16(19-9-10-20-16)15-4-2-3-14(11-18)17-15/h2-8,11H,9-10H2,1H3

InChIKey

NZHAUOLVIWXXBC-UHFFFAOYSA-N

Compound name

6-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]pyridine-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 269.1052 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]+	270.112476	159.5
[M+Na]+	292.094418	167.8
[M-H]-	268.097924	169.5
[M+NH4]+	287.139023	175.2
[M+K]+	308.068358	166.5
[M+H-H2O]+	252.102460	151.6
[M+HCOO]-	314.103401	180.2
[M+CH3COO]-	328.119051	172.4
[M+Na-2H]-	290.079866	165.2
[M]+	269.10465142	161.0
[M]-	269.10574858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe