CID 395768

Nsc700587

Structural Information

Molecular Formula
C24H25BrCl2O6
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCCCBr)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C24H25BrCl2O6/c1-30-21-17(23(28)32-3)10-14(12-19(21)26)16(8-6-5-7-9-25)15-11-18(24(29)33-4)22(31-2)20(27)13-15/h8,10-13H,5-7,9H2,1-4H3
InChIKey
FPBJRIZFQUZVOH-UHFFFAOYSA-N
Compound name
methyl 5-[6-bromo-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)hex-1-enyl]-3-chloro-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.0212 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.02848 211.6
[M+Na]+ 581.01042 222.5
[M-H]- 557.01392 220.1
[M+NH4]+ 576.05502 222.5
[M+K]+ 596.98436 209.4
[M+H-H2O]+ 541.01846 210.5
[M+HCOO]- 603.01940 220.0
[M+CH3COO]- 617.03505 242.5
[M+Na-2H]- 578.99587 208.1
[M]+ 558.02065 241.8
[M]- 558.02175 241.8
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

No patent data available for this compound.