CID 10961215

Chembl371412

Structural Information

Molecular Formula
C17H16BrFN2O2S2
SMILES
C1=CC(=CC(=C1)Br)C/C(=N\O)/C(=O)NCCSSC2=CC=C(C=C2)F
InChI
InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,23H,8-9,11H2,(H,20,22)/b21-16+
InChIKey
UXGRUSNDMCXQMD-LTGZKZEYSA-N
Compound name
(2E)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.98206 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.98934 174.0
[M+Na]+ 464.97128 182.3
[M-H]- 440.97478 180.4
[M+NH4]+ 460.01588 187.1
[M+K]+ 480.94522 166.7
[M+H-H2O]+ 424.97932 170.6
[M+HCOO]- 486.98026 184.2
[M+CH3COO]- 500.99591 223.8
[M+Na-2H]- 462.95673 176.2
[M]+ 441.98151 193.5
[M]- 441.98261 193.5
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

No patent data available for this compound.