CID 3000395

1-cyhexmeome-6phs-5et2thio u

Structural Information

Molecular Formula
C20H26N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCC2CCCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C20H26N2O2S2/c1-2-17-18(23)21-20(25)22(14-24-13-15-9-5-3-6-10-15)19(17)26-16-11-7-4-8-12-16/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,21,23,25)
InChIKey
RCGCEULDUYAHNS-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

390.1436 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.15088 187.9
[M+Na]+ 413.13282 194.1
[M-H]- 389.13632 192.1
[M+NH4]+ 408.17742 196.7
[M+K]+ 429.10676 185.2
[M+H-H2O]+ 373.14086 178.7
[M+HCOO]- 435.14180 193.8
[M+CH3COO]- 449.15745 195.3
[M+Na-2H]- 411.11827 185.3
[M]+ 390.14305 187.4
[M]- 390.14415 187.4
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.