CID 3827632

2-(2-benzoxazolyl)malondialdehyde

Structural Information

Molecular Formula

C₁₀H₇NO₃

SMILES

C1=CC=C2C(=C1)N=C(O2)C(C=O)C=O

InChI

InChI=1S/C10H7NO3/c12-5-7(6-13)10-11-8-3-1-2-4-9(8)14-10/h1-7H

InChIKey

MEERYQZEXZMOGC-UHFFFAOYSA-N

Compound name

2-(1,3-benzoxazol-2-yl)propanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 189.04259 Da
Monoisotopic Mass: 0.9
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]+	190.04987	136.1
[M+Na]+	212.03181	149.6
[M+NH4]+	207.07641	143.9
[M+K]+	228.00575	145.9
[M-H]-	188.03531	138.2
[M+Na-2H]-	210.01726	142.0
[M]+	189.04204	138.5
[M]-	189.04314	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe