CID 510321

126062-23-5

Structural Information

Molecular Formula
C12H12ClNO4
SMILES
COCCOC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl
InChI
InChI=1S/C12H12ClNO4/c1-16-4-5-17-12-10(13)8-3-2-7(14)6-9(8)11(15)18-12/h2-3,6H,4-5,14H2,1H3
InChIKey
OMXCGKFGFJFIOP-UHFFFAOYSA-N
Compound name
7-amino-4-chloro-3-(2-methoxyethoxy)isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

269.04547 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05275 154.8
[M+Na]+ 292.03469 166.0
[M-H]- 268.03819 160.4
[M+NH4]+ 287.07929 172.1
[M+K]+ 308.00863 163.2
[M+H-H2O]+ 252.04273 149.1
[M+HCOO]- 314.04367 174.1
[M+CH3COO]- 328.05932 198.2
[M+Na-2H]- 290.02014 161.5
[M]+ 269.04492 162.3
[M]- 269.04602 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe