CID 5272620

Chembl514647

Structural Information

Molecular Formula
C15H14BrCl2NO4
SMILES
CC(=O)C1=C(N(C2=CC(=C(C=C21)Cl)Cl)[C@H]3C[C@@H]([C@H](O3)CO)O)Br
InChI
InChI=1S/C15H14BrCl2NO4/c1-6(21)14-7-2-8(17)9(18)3-10(7)19(15(14)16)13-4-11(22)12(5-20)23-13/h2-3,11-13,20,22H,4-5H2,1H3/t11-,12+,13+/m0/s1
InChIKey
UYCBDBVUQJGNCD-YNEHKIRRSA-N
Compound name
1-[2-bromo-5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

420.94833 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.95561 187.0
[M+Na]+ 443.93755 202.0
[M-H]- 419.94105 194.9
[M+NH4]+ 438.98215 204.1
[M+K]+ 459.91149 188.8
[M+H-H2O]+ 403.94559 188.8
[M+HCOO]- 465.94653 194.0
[M+CH3COO]- 479.96218 214.0
[M+Na-2H]- 441.92300 185.3
[M]+ 420.94778 210.8
[M]- 420.94888 210.8
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