CID 25023709

N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine

Structural Information

Molecular Formula
C16H13F3IN5O
SMILES
C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C3=NN=C(O3)NCCN
InChI
InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
InChIKey
FPDWDLAITHFTTP-UHFFFAOYSA-N
Compound name
N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

475.0117 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.01898 194.7
[M+Na]+ 498.00092 197.2
[M-H]- 474.00442 192.3
[M+NH4]+ 493.04552 199.6
[M+K]+ 513.97486 197.1
[M+H-H2O]+ 458.00896 178.4
[M+HCOO]- 520.00990 210.7
[M+CH3COO]- 534.02555 229.8
[M+Na-2H]- 495.98637 184.2
[M]+ 475.01115 189.5
[M]- 475.01225 189.5
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