CID 554523

Methyl 2,5-dibromobenzoate

Structural Information

Molecular Formula

C₈H₆Br₂O₂

SMILES

COC(=O)C1=C(C=CC(=C1)Br)Br

InChI

InChI=1S/C8H6Br2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3

InChIKey

RBCUIRIGTNHLPS-UHFFFAOYSA-N

Compound name

methyl 2,5-dibromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 291.87344 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.88072	137.5
[M+Na]+	314.86266	148.9
[M-H]-	290.86616	144.6
[M+NH4]+	309.90726	157.0
[M+K]+	330.83660	134.2
[M+H-H2O]+	274.87070	145.7
[M+HCOO]-	336.87164	154.0
[M+CH3COO]-	350.88729	201.9
[M+Na-2H]-	312.84811	144.4
[M]+	291.87289	172.6
[M]-	291.87399	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe