CID 3005081

Nsc670871

Structural Information

Molecular Formula
C20H17BrO4
SMILES
CCC(C)OC(=O)/C(=C\1/C2=CC=CC=C2C3=CC=CC=C3C(=O)O1)/Br
InChI
InChI=1S/C20H17BrO4/c1-3-12(2)24-20(23)17(21)18-15-10-6-4-8-13(15)14-9-5-7-11-16(14)19(22)25-18/h4-12H,3H2,1-2H3/b18-17+
InChIKey
OIQVXJKBGVCCMO-ISLYRVAYSA-N
Compound name
butan-2-yl (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

400.031 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03828 182.0
[M+Na]+ 423.02022 190.1
[M-H]- 399.02372 190.9
[M+NH4]+ 418.06482 196.7
[M+K]+ 438.99416 184.8
[M+H-H2O]+ 383.02826 182.8
[M+HCOO]- 445.02920 196.0
[M+CH3COO]- 459.04485 218.3
[M+Na-2H]- 421.00567 185.4
[M]+ 400.03045 199.5
[M]- 400.03155 199.5
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

No patent data available for this compound.