CID 78480

5-chloroisatoic anhydride

Structural Information

Molecular Formula

C₈H₄ClNO₃

SMILES

C1=CC2=C(C=C1Cl)C(=O)OC(=O)N2

InChI

InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)

InChIKey

MYQFJMYJVJRSGP-UHFFFAOYSA-N

Compound name

6-chloro-1H-3,1-benzoxazine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1019
Patents: 196.98798 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]+	197.99526	132.5
[M+Na]+	219.97720	149.0
[M+NH4]+	215.02180	141.0
[M+K]+	235.95114	142.5
[M-H]-	195.98070	135.3
[M+Na-2H]-	217.96265	139.4
[M]+	196.98743	136.0
[M]-	196.98853	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe