CID 369584

Nsc641451

Structural Information

Molecular Formula
C22H21BrCl2O6
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCBr)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H21BrCl2O6/c1-28-19-15(21(26)30-3)8-12(10-17(19)24)14(6-5-7-23)13-9-16(22(27)31-4)20(29-2)18(25)11-13/h6,8-11H,5,7H2,1-4H3
InChIKey
MDXZTEULLCCAPZ-UHFFFAOYSA-N
Compound name
methyl 5-[4-bromo-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)but-1-enyl]-3-chloro-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

529.98987 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.99715 202.5
[M+Na]+ 552.97909 214.3
[M-H]- 528.98259 211.4
[M+NH4]+ 548.02369 214.5
[M+K]+ 568.95303 201.5
[M+H-H2O]+ 512.98713 201.8
[M+HCOO]- 574.98807 211.5
[M+CH3COO]- 589.00372 237.3
[M+Na-2H]- 550.96454 200.0
[M]+ 529.98932 232.1
[M]- 529.99042 232.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe