CID 11122485

Chembl197081

Structural Information

Molecular Formula
C17H18ClN3O3S2
SMILES
C1=CC(=CC=C1N)SSCCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)O)Cl
InChI
InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,22,24H,7-8,10,19H2,(H,20,23)/b21-15+
InChIKey
FKNGYYDVLVQTNP-RCCKNPSSSA-N
Compound name
(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyiminopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.04782 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05510 187.5
[M+Na]+ 434.03704 192.1
[M-H]- 410.04054 191.2
[M+NH4]+ 429.08164 197.4
[M+K]+ 450.01098 183.8
[M+H-H2O]+ 394.04508 180.4
[M+HCOO]- 456.04602 195.1
[M+CH3COO]- 470.06167 223.2
[M+Na-2H]- 432.02249 186.8
[M]+ 411.04727 190.2
[M]- 411.04837 190.2
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

No patent data available for this compound.