CID 15034633

4-methyl-1,2,5-oxadiazole-3-carbaldehyde

Structural Information

Molecular Formula

C₄H₄N₂O₂

SMILES

CC1=NON=C1C=O

InChI

InChI=1S/C4H4N2O2/c1-3-4(2-7)6-8-5-3/h2H,1H3

InChIKey

BOCWXHPOWMHHPR-UHFFFAOYSA-N

Compound name

4-methyl-1,2,5-oxadiazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 112.027275 Da
Monoisotopic Mass: -0.1
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]+	113.03455	115.8
[M+Na]+	135.01649	126.5
[M-H]-	111.02000	118.0
[M+NH4]+	130.06110	136.6
[M+K]+	150.99043	127.3
[M+H-H2O]+	95.024535	109.7
[M+HCOO]-	157.02548	139.8
[M+CH3COO]-	171.04113	165.9
[M+Na-2H]-	133.00194	124.4
[M]+	112.02673	118.7
[M]-	112.02782	118.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe