CID 35678

Treloxinate

Structural Information

Molecular Formula
C16H12Cl2O4
SMILES
COC(=O)C1OC2=C(CC3=C(O1)C=CC(=C3)Cl)C=C(C=C2)Cl
InChI
InChI=1S/C16H12Cl2O4/c1-20-15(19)16-21-13-4-2-11(17)7-9(13)6-10-8-12(18)3-5-14(10)22-16/h2-5,7-8,16H,6H2,1H3
InChIKey
BORQIQWYKSNHKN-UHFFFAOYSA-N
Compound name
methyl 3,7-dichloro-5H-benzo[d][1,3]benzodioxocine-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

150
Patents

338.01126 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.018536 173.7
[M+Na]+ 361.000478 180.0
[M-H]- 337.003984 176.6
[M+NH4]+ 356.045083 180.3
[M+K]+ 376.974418 179.3
[M+H-H2O]+ 321.008520 170.0
[M+HCOO]- 383.009461 177.2
[M+CH3COO]- 397.025111 177.7
[M+Na-2H]- 358.985926 173.1
[M]+ 338.01071142 176.6
[M]- 338.01180858 176.6
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