CID 2388828

5-bromo-3-methyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C10H7BrO3
SMILES
CC1=C(OC2=C1C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C10H7BrO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
XXPAQRBXERJCQH-UHFFFAOYSA-N
Compound name
5-bromo-3-methyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

253.95786 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.96514 146.2
[M+Na]+ 276.94708 160.4
[M-H]- 252.95058 153.9
[M+NH4]+ 271.99168 168.3
[M+K]+ 292.92102 150.6
[M+H-H2O]+ 236.95512 147.3
[M+HCOO]- 298.95606 167.3
[M+CH3COO]- 312.97171 188.6
[M+Na-2H]- 274.93253 153.2
[M]+ 253.95731 168.5
[M]- 253.95841 168.5
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