CID 157878

1(3h)-isobenzofuranone, 6-methoxy-3-(trichloromethyl)-

Structural Information

Molecular Formula
C10H7Cl3O3
SMILES
COC1=CC2=C(C=C1)C(OC2=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H7Cl3O3/c1-15-5-2-3-6-7(4-5)9(14)16-8(6)10(11,12)13/h2-4,8H,1H3
InChIKey
HABLWZDPICOODV-UHFFFAOYSA-N
Compound name
6-methoxy-3-(trichloromethyl)-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

279.94608 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.95336 156.8
[M+Na]+ 302.93530 168.4
[M-H]- 278.93880 160.9
[M+NH4]+ 297.97990 176.1
[M+K]+ 318.90924 164.0
[M+H-H2O]+ 262.94334 154.2
[M+HCOO]- 324.94428 163.1
[M+CH3COO]- 338.95993 194.2
[M+Na-2H]- 300.92075 161.2
[M]+ 279.94553 162.8
[M]- 279.94663 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe