CID 11112984

Chembl194868

Structural Information

Molecular Formula
C17H18BrN3O2S2
SMILES
C1=CC(=CC(=C1)Br)C/C(=N\O)/C(=O)NCCSSC2=CC=C(C=C2)N
InChI
InChI=1S/C17H18BrN3O2S2/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,8-9,11,19H2,(H,20,22)/b21-16+
InChIKey
LQAPVRIUQJMQLD-LTGZKZEYSA-N
Compound name
(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-3-(3-bromophenyl)-2-hydroxyiminopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.00238 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.00966 173.2
[M+Na]+ 461.99160 180.4
[M-H]- 437.99510 180.0
[M+NH4]+ 457.03620 185.6
[M+K]+ 477.96554 164.5
[M+H-H2O]+ 421.99964 169.8
[M+HCOO]- 484.00058 184.5
[M+CH3COO]- 498.01623 225.7
[M+Na-2H]- 459.97705 175.9
[M]+ 439.00183 191.8
[M]- 439.00293 191.8
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.