CID 3004359

Nsc648537

Structural Information

Molecular Formula
C18H13BrO4
SMILES
CCOC(=O)/C(=C\1/C2=CC=CC=C2C3=CC=CC=C3C(=O)O1)/Br
InChI
InChI=1S/C18H13BrO4/c1-2-22-18(21)15(19)16-13-9-5-3-7-11(13)12-8-4-6-10-14(12)17(20)23-16/h3-10H,2H2,1H3/b16-15+
InChIKey
GGNIZPFKTFTVDL-FOCLMDBBSA-N
Compound name
ethyl (2E)-2-bromo-2-(5-oxobenzo[d][2]benzoxepin-7-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.99973 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00701 173.5
[M+Na]+ 394.98895 182.7
[M-H]- 370.99245 182.8
[M+NH4]+ 390.03355 189.3
[M+K]+ 410.96289 177.2
[M+H-H2O]+ 354.99699 174.5
[M+HCOO]- 416.99793 189.1
[M+CH3COO]- 431.01358 212.3
[M+Na-2H]- 392.97440 179.0
[M]+ 371.99918 190.9
[M]- 372.00028 190.9
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

No patent data available for this compound.