CID 5735153

308296-54-0

Structural Information

Molecular Formula
C18H19BrO6
SMILES
CCOC(=O)/C=C/COC1=C(C=C2C(=C1)C(=C(O2)C)C(=O)OCC)Br
InChI
InChI=1S/C18H19BrO6/c1-4-22-16(20)7-6-8-24-15-9-12-14(10-13(15)19)25-11(3)17(12)18(21)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+
InChIKey
REOMFWGDPQRUKE-VOTSOKGWSA-N
Compound name
ethyl 6-bromo-5-[(E)-4-ethoxy-4-oxobut-2-enoxy]-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.04378 187.7
[M+Na]+ 433.02572 199.4
[M-H]- 409.02922 195.7
[M+NH4]+ 428.07032 204.2
[M+K]+ 448.99966 189.9
[M+H-H2O]+ 393.03376 186.8
[M+HCOO]- 455.03470 207.3
[M+CH3COO]- 469.05035 217.9
[M+Na-2H]- 431.01117 189.6
[M]+ 410.03595 216.4
[M]- 410.03705 216.4
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.