CID 3470551

54100-54-8

Structural Information

Molecular Formula
C12H12Br2O4
SMILES
COC(=O)C1=CC(=C(C=C1CBr)C(=O)OC)CBr
InChI
InChI=1S/C12H12Br2O4/c1-17-11(15)9-3-8(6-14)10(12(16)18-2)4-7(9)5-13/h3-4H,5-6H2,1-2H3
InChIKey
UJIJTCNXMDVIQV-UHFFFAOYSA-N
Compound name
dimethyl 2,5-bis(bromomethyl)benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

377.91022 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.91750 156.2
[M+Na]+ 400.89944 166.4
[M-H]- 376.90294 162.8
[M+NH4]+ 395.94404 172.9
[M+K]+ 416.87338 151.7
[M+H-H2O]+ 360.90748 163.2
[M+HCOO]- 422.90842 171.1
[M+CH3COO]- 436.92407 214.4
[M+Na-2H]- 398.88489 159.7
[M]+ 377.90967 193.6
[M]- 377.91077 193.6
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