CID 53419674

Methyl 4-bromo-2-formylbenzoate

Structural Information

Molecular Formula
C9H7BrO3
SMILES
COC(=O)C1=C(C=C(C=C1)Br)C=O
InChI
InChI=1S/C9H7BrO3/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-5H,1H3
InChIKey
XXGNIICNQUKYLR-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-formylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

241.95786 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.96514 139.9
[M+Na]+ 264.94708 143.4
[M+NH4]+ 259.99168 144.1
[M+K]+ 280.92102 144.0
[M-H]- 240.95058 139.7
[M+Na-2H]- 262.93253 143.1
[M]+ 241.95731 139.1
[M]- 241.95841 139.1
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