CID 3249856

N-ethylisatoic anhydride

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

CCN1C2=CC=CC=C2C(=O)OC1=O

InChI

InChI=1S/C10H9NO3/c1-2-11-8-6-4-3-5-7(8)9(12)14-10(11)13/h3-6H,2H2,1H3

InChIKey

UHCPCZKBZOSOLC-UHFFFAOYSA-N

Compound name

1-ethyl-3,1-benzoxazine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 111
Patents: 191.05824 Da
Monoisotopic Mass: 1.6
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]+	192.06552	134.3
[M+Na]+	214.04746	146.2
[M-H]-	190.05096	139.4
[M+NH4]+	209.09206	153.0
[M+K]+	230.02140	144.5
[M+H-H2O]+	174.05550	127.8
[M+HCOO]-	236.05644	157.3
[M+CH3COO]-	250.07209	182.5
[M+Na-2H]-	212.03291	144.1
[M]+	191.05769	138.7
[M]-	191.05879	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe