CID 140959988

Pozdeutinurad

Structural Information

Molecular Formula
C17H12Br2O4
SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(O2)C(C)O)C(=O)C3=CC(=C(C(=C3)Br)O)Br)[2H])[2H]
InChI
InChI=1S/C17H12Br2O4/c1-8(20)17-14(10-4-2-3-5-13(10)23-17)15(21)9-6-11(18)16(22)12(19)7-9/h2-8,20,22H,1H3/i2D,3D,4D,5D
InChIKey
ZYHWDBVIUWBPCO-QFFDRWTDSA-N
Compound name
(3,5-dibromo-4-hydroxyphenyl)-[4,5,6,7-tetradeuterio-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

441.93533 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.942606 184.2
[M+Na]+ 464.924548 195.6
[M-H]- 440.928054 193.2
[M+NH4]+ 459.969153 198.9
[M+K]+ 480.898488 181.3
[M+H-H2O]+ 424.932590 190.4
[M+HCOO]- 486.933531 197.0
[M+CH3COO]- 500.949181 224.8
[M+Na-2H]- 462.909996 184.5
[M]+ 441.93478142 222.1
[M]- 441.93587858 222.1
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

patents stripe