CID 5273004

Chembl471265

Structural Information

Molecular Formula
C14H10Cl3FN2O3
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2C#N)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O
InChI
InChI=1S/C14H10Cl3FN2O3/c15-7-1-5-6(4-19)13(17)20(9(5)2-8(7)16)14-12(22)11(21)10(3-18)23-14/h1-2,10-12,14,21-22H,3H2/t10-,11-,12-,14-/m1/s1
InChIKey
CPZOONBRMDNULH-HKUMRIAESA-N
Compound name
2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

377.9741 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.98138 179.6
[M+Na]+ 400.96332 195.2
[M-H]- 376.96682 181.4
[M+NH4]+ 396.00792 193.2
[M+K]+ 416.93726 186.2
[M+H-H2O]+ 360.97136 168.8
[M+HCOO]- 422.97230 181.3
[M+CH3COO]- 436.98795 188.8
[M+Na-2H]- 398.94877 176.3
[M]+ 377.97355 179.2
[M]- 377.97465 179.2
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