CID 57358416

648449-67-6

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

C1=CC2=C(C=C1C=O)C(=NO2)N

InChI

InChI=1S/C8H6N2O2/c9-8-6-3-5(4-11)1-2-7(6)12-10-8/h1-4H,(H2,9,10)

InChIKey

UQYYIXGRQZJGBS-UHFFFAOYSA-N

Compound name

3-amino-1,2-benzoxazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 162.04292 Da
Monoisotopic Mass: 0.8
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]+	163.05020	127.8
[M+Na]+	185.03214	139.5
[M-H]-	161.03564	132.5
[M+NH4]+	180.07674	148.8
[M+K]+	201.00608	137.8
[M+H-H2O]+	145.04018	121.9
[M+HCOO]-	207.04112	153.7
[M+CH3COO]-	221.05677	177.7
[M+Na-2H]-	183.01759	137.0
[M]+	162.04237	130.8
[M]-	162.04347	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe