CID 11395181

Ptach

Structural Information

Molecular Formula
C20H26N2O2S2
SMILES
CC(C)C(=O)SCCCCCCC(=O)NC1=NC(=CS1)C2=CC=CC=C2
InChI
InChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)
InChIKey
MDYDGUOQFUQOGE-UHFFFAOYSA-N
Compound name
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

369
Patents

390.1436 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.15088 191.3
[M+Na]+ 413.13282 199.5
[M+NH4]+ 408.17742 197.7
[M+K]+ 429.10676 191.1
[M-H]- 389.13632 193.8
[M+Na-2H]- 411.11827 195.2
[M]+ 390.14305 193.8
[M]- 390.14415 193.8
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

patents stripe