CID 53419722

Methyl 5-bromo-2-formylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

241.95786 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.96514 139.4
[M+Na]+ 264.94708 151.9
[M-H]- 240.95058 146.3
[M+NH4]+ 259.99168 160.9
[M+K]+ 280.92102 141.8
[M+H-H2O]+ 224.95512 139.7
[M+HCOO]- 286.95606 161.5
[M+CH3COO]- 300.97171 188.3
[M+Na-2H]- 262.93253 146.2
[M]+ 241.95731 160.7
[M]- 241.95841 160.7
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