CID 9567680

1h-indole-3-carboximidamide, 2-bromo-5,6-dichloro-n'-hydroxy-1-b-d-ribofuranosyl-

Structural Information

Molecular Formula
C14H14BrCl2N3O5
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2/C(=N/O)/N)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C14H14BrCl2N3O5/c15-12-9(13(18)19-24)4-1-5(16)6(17)2-7(4)20(12)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14-/m1/s1
InChIKey
AAUUDUZZDIQFPS-IDTAVKCVSA-N
Compound name
2-bromo-5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.9494 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.95668 192.6
[M+Na]+ 475.93862 205.6
[M-H]- 451.94212 198.9
[M+NH4]+ 470.98322 206.7
[M+K]+ 491.91256 192.1
[M+H-H2O]+ 435.94666 193.1
[M+HCOO]- 497.94760 199.7
[M+CH3COO]- 511.96325 221.8
[M+Na-2H]- 473.92407 190.7
[M]+ 452.94885 213.6
[M]- 452.94995 213.6
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

No patent data available for this compound.