CID 393143

Nsc694556

Structural Information

Molecular Formula
C22H21Br2N3O6
SMILES
COC1=C(C=C(C=C1Br)C(=CCCN=[N+]=[N-])C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H21Br2N3O6/c1-30-19-15(21(28)32-3)8-12(10-17(19)23)14(6-5-7-26-27-25)13-9-16(22(29)33-4)20(31-2)18(24)11-13/h6,8-11H,5,7H2,1-4H3
InChIKey
DPRMKYXSLVKVEH-UHFFFAOYSA-N
Compound name
methyl 5-[4-azido-1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)but-1-enyl]-3-bromo-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.97974 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.98702 208.4
[M+Na]+ 603.96896 214.3
[M-H]- 579.97246 218.0
[M+NH4]+ 599.01356 217.4
[M+K]+ 619.94290 195.7
[M+H-H2O]+ 563.97700 213.3
[M+HCOO]- 625.97794 225.1
[M+CH3COO]- 639.99359 246.0
[M+Na-2H]- 601.95441 209.1
[M]+ 580.97919 246.2
[M]- 580.98029 246.2
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.