CID 135564890

Epacadostat

Structural Information

Molecular Formula
C11H13BrFN7O4S
SMILES
C1=CC(=C(C=C1N=C(C2=NON=C2NCCNS(=O)(=O)N)NO)Br)F
InChI
InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
InChIKey
FBKMWOJEPMPVTQ-UHFFFAOYSA-N
Compound name
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

137
References

14452
Patents

436.9917 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.99898 172.8
[M+Na]+ 459.98092 181.4
[M-H]- 435.98442 178.7
[M+NH4]+ 455.02552 182.4
[M+K]+ 475.95486 169.0
[M+H-H2O]+ 419.98896 167.0
[M+HCOO]- 481.98990 189.7
[M+CH3COO]- 496.00555 227.7
[M+Na-2H]- 457.96637 179.5
[M]+ 436.99115 190.7
[M]- 436.99225 190.7
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