CID 10894647

Chembl194921

Structural Information

Molecular Formula
C17H15F3N2O2S2
SMILES
C1=CC(=CC=C1F)SSCCNC(=O)/C(=N/O)/CC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C17H15F3N2O2S2/c18-12-1-3-15(4-2-12)26-25-6-5-21-17(23)16(22-24)9-11-7-13(19)10-14(20)8-11/h1-4,7-8,10,24H,5-6,9H2,(H,21,23)/b22-16+
InChIKey
CAQHXYSHVXIKAX-CJLVFECKSA-N
Compound name
(2E)-3-(3,5-difluorophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.0527 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.05998 183.1
[M+Na]+ 423.04192 189.0
[M-H]- 399.04542 184.6
[M+NH4]+ 418.08652 193.8
[M+K]+ 439.01586 181.0
[M+H-H2O]+ 383.04996 171.9
[M+HCOO]- 445.05090 192.8
[M+CH3COO]- 459.06655 222.9
[M+Na-2H]- 421.02737 181.0
[M]+ 400.05215 182.8
[M]- 400.05325 182.8
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

No patent data available for this compound.