CID 826989

22876-17-1

Structural Information

Molecular Formula

C₇H₆N₂O₂

SMILES

C1=CC2=C(C=C1N)OC(=O)N2

InChI

InChI=1S/C7H6N2O2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)

InChIKey

STLPJYGZOIEDAJ-UHFFFAOYSA-N

Compound name

6-amino-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 624
Patents: 150.04292 Da
Monoisotopic Mass: 0.5
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]+	151.05020	124.0
[M+Na]+	173.03214	135.7
[M-H]-	149.03564	127.5
[M+NH4]+	168.07674	144.8
[M+K]+	189.00608	133.3
[M+H-H2O]+	133.04018	118.5
[M+HCOO]-	195.04112	148.7
[M+CH3COO]-	209.05677	139.2
[M+Na-2H]-	171.01759	133.3
[M]+	150.04237	124.8
[M]-	150.04347	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe