CID 5717801

Salubrinal

Structural Information

Molecular Formula
C21H17Cl3N4OS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3
InChI
InChI=1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)/b12-11+
InChIKey
LCOIAYJMPKXARU-VAWYXSNFSA-N
Compound name
(E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

263
References

665
Patents

478.01886 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.02614 202.2
[M+Na]+ 501.00808 207.1
[M-H]- 477.01158 205.9
[M+NH4]+ 496.05268 210.7
[M+K]+ 516.98202 198.8
[M+H-H2O]+ 461.01612 195.9
[M+HCOO]- 523.01706 202.6
[M+CH3COO]- 537.03271 233.4
[M+Na-2H]- 498.99353 205.1
[M]+ 478.01831 205.0
[M]- 478.01941 205.0
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