CID 22481688

501892-90-6

Structural Information

Molecular Formula
C10H7BrO3
SMILES
COC(=O)C1=CC2=C(C=C1)OC=C2Br
InChI
InChI=1S/C10H7BrO3/c1-13-10(12)6-2-3-9-7(4-6)8(11)5-14-9/h2-5H,1H3
InChIKey
CUVRUZJEZNNRPF-UHFFFAOYSA-N
Compound name
methyl 3-bromo-1-benzofuran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

253.95786 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.96514 146.0
[M+Na]+ 276.94708 160.1
[M-H]- 252.95058 154.8
[M+NH4]+ 271.99168 168.7
[M+K]+ 292.92102 151.1
[M+H-H2O]+ 236.95512 146.9
[M+HCOO]- 298.95606 168.7
[M+CH3COO]- 312.97171 189.2
[M+Na-2H]- 274.93253 154.2
[M]+ 253.95731 169.8
[M]- 253.95841 169.8
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