CID 24860533

[(5r)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Structural Information

Molecular Formula
C14H13Br2NO5S2
SMILES
CCOC1=C(C(=C(C(=C1)C[C@@H]2C(=O)N(C(=S)S2)CC(=O)O)Br)Br)O
InChI
InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
InChIKey
ABQHPGHMYXJJIV-MRVPVSSYSA-N
Compound name
2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

496.8602 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.86748 154.4
[M+Na]+ 519.84942 165.6
[M-H]- 495.85292 160.8
[M+NH4]+ 514.89402 167.9
[M+K]+ 535.82336 147.9
[M+H-H2O]+ 479.85746 162.8
[M+HCOO]- 541.85840 158.6
[M+CH3COO]- 555.87405 225.7
[M+Na-2H]- 517.83487 154.5
[M]+ 496.85965 191.1
[M]- 496.86075 191.1
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

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