CID 11501237

Schembl6009271

Structural Information

Molecular Formula
C13H12Cl3NO4
SMILES
C1=C2C(=CC(=C1Cl)Cl)NC(=C2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl
InChI
InChI=1S/C13H12Cl3NO4/c14-5-1-4-7(2-6(5)15)17-13(16)9(4)12-11(20)10(19)8(3-18)21-12/h1-2,8,10-12,17-20H,3H2/t8-,10-,11-,12+/m1/s1
InChIKey
CIVPFLSXCJEUKP-HKWIRBFKSA-N
Compound name
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

350.9832 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.99048 173.7
[M+Na]+ 373.97242 185.7
[M-H]- 349.97592 175.5
[M+NH4]+ 369.01702 188.6
[M+K]+ 389.94636 178.8
[M+H-H2O]+ 333.98046 170.9
[M+HCOO]- 395.98140 175.7
[M+CH3COO]- 409.99705 183.8
[M+Na-2H]- 371.95787 171.2
[M]+ 350.98265 177.1
[M]- 350.98375 177.1
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

patents stripe