CID 76847714

748788-39-8

Structural Information

Molecular Formula
C12H12Br2ClNO4
SMILES
CC(=O)NC1=C(C=C(C(=C1Br)OCCBr)C(=O)OC)Cl
InChI
InChI=1S/C12H12Br2ClNO4/c1-6(17)16-10-8(15)5-7(12(18)19-2)11(9(10)14)20-4-3-13/h5H,3-4H2,1-2H3,(H,16,17)
InChIKey
DSGQFQSRBCHDNU-UHFFFAOYSA-N
Compound name
methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

426.88217 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.88945 164.3
[M+Na]+ 449.87139 175.1
[M-H]- 425.87489 170.9
[M+NH4]+ 444.91599 179.9
[M+K]+ 465.84533 158.2
[M+H-H2O]+ 409.87943 170.8
[M+HCOO]- 471.88037 176.1
[M+CH3COO]- 485.89602 221.9
[M+Na-2H]- 447.85684 167.0
[M]+ 426.88162 202.5
[M]- 426.88272 202.5
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