CID 3803

62252-26-0

Structural Information

Molecular Formula

C₁₀H₈ClNO₃

SMILES

COC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl

InChI

InChI=1S/C10H8ClNO3/c1-14-10-8(11)6-3-2-5(12)4-7(6)9(13)15-10/h2-4H,12H2,1H3

InChIKey

AMDGKLWVCUXONP-UHFFFAOYSA-N

Compound name

7-amino-4-chloro-3-methoxyisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 389
Patents: 225.01927 Da
Monoisotopic Mass: 1.8
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]+	226.02655	142.6
[M+Na]+	248.00849	155.0
[M-H]-	224.01199	148.7
[M+NH4]+	243.05309	161.9
[M+K]+	263.98243	152.0
[M+H-H2O]+	208.01653	137.7
[M+HCOO]-	270.01747	162.5
[M+CH3COO]-	284.03312	190.0
[M+Na-2H]-	245.99394	150.4
[M]+	225.01872	148.0
[M]-	225.01982	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe