CID 448660

3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid dimethylamide

Structural Information

Molecular Formula
C19H17Br2NO5S
SMILES
CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)N(C)C)C(=O)C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3
InChIKey
FEYGJZKVMASWJB-UHFFFAOYSA-N
Compound name
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

21
Patents

528.91943 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.92671 184.7
[M+Na]+ 551.90865 195.7
[M-H]- 527.91215 195.7
[M+NH4]+ 546.95325 198.0
[M+K]+ 567.88259 181.9
[M+H-H2O]+ 511.91669 191.7
[M+HCOO]- 573.91763 195.4
[M+CH3COO]- 587.93328 236.9
[M+Na-2H]- 549.89410 187.6
[M]+ 528.91888 225.3
[M]- 528.91998 225.3
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

patents stripe