CID 3012586

Schembl1626754

Structural Information

Molecular Formula
C14H12BrCl2NO5
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2C=O)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C14H12BrCl2NO5/c15-13-6(3-19)5-1-7(16)8(17)2-9(5)18(13)14-12(22)11(21)10(4-20)23-14/h1-3,10-12,14,20-22H,4H2/t10-,11-,12-,14-/m1/s1
InChIKey
DKGGPEDRXLUYMT-HKUMRIAESA-N
Compound name
2-bromo-5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

422.92758 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.93486 184.3
[M+Na]+ 445.91680 199.9
[M-H]- 421.92030 191.3
[M+NH4]+ 440.96140 200.9
[M+K]+ 461.89074 186.5
[M+H-H2O]+ 405.92484 186.4
[M+HCOO]- 467.92578 191.2
[M+CH3COO]- 481.94143 211.8
[M+Na-2H]- 443.90225 183.4
[M]+ 422.92703 208.3
[M]- 422.92813 208.3
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