CID 69204849

Schembl4823719

Structural Information

Molecular Formula
C9H7BrO4
SMILES
COC(=O)C1=C2C(=C(C=C1)Br)OCO2
InChI
InChI=1S/C9H7BrO4/c1-12-9(11)5-2-3-6(10)8-7(5)13-4-14-8/h2-3H,4H2,1H3
InChIKey
KDIHRXOURWWATM-UHFFFAOYSA-N
Compound name
methyl 7-bromo-1,3-benzodioxole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

257.95276 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96004 147.9
[M+Na]+ 280.94198 160.3
[M-H]- 256.94548 156.6
[M+NH4]+ 275.98658 168.8
[M+K]+ 296.91592 153.2
[M+H-H2O]+ 240.95002 148.9
[M+HCOO]- 302.95096 167.3
[M+CH3COO]- 316.96661 189.2
[M+Na-2H]- 278.92743 155.5
[M]+ 257.95221 170.5
[M]- 257.95331 170.5
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