CID 11449108

81474-46-6

Structural Information

Molecular Formula
C10H9BrO5
SMILES
COC1=C2C(=C(C(=C1)C(=O)OC)Br)OCO2
InChI
InChI=1S/C10H9BrO5/c1-13-6-3-5(10(12)14-2)7(11)9-8(6)15-4-16-9/h3H,4H2,1-2H3
InChIKey
LBTTXOWOLNELBG-UHFFFAOYSA-N
Compound name
methyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

287.96335 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.97063 154.4
[M+Na]+ 310.95257 166.9
[M-H]- 286.95607 163.2
[M+NH4]+ 305.99717 174.3
[M+K]+ 326.92651 160.1
[M+H-H2O]+ 270.96061 155.2
[M+HCOO]- 332.96155 173.6
[M+CH3COO]- 346.97720 195.2
[M+Na-2H]- 308.93802 161.0
[M]+ 287.96280 179.0
[M]- 287.96390 179.0
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