CID 3000396

E-bpu-s

Structural Information

Molecular Formula
C20H20N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O2S2/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/h3-12H,2,13-14H2,1H3,(H,21,23,25)
InChIKey
ALOGFDZIJYDRJL-UHFFFAOYSA-N
Compound name
5-ethyl-1-(phenylmethoxymethyl)-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

384.09662 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10390 186.0
[M+Na]+ 407.08584 195.3
[M-H]- 383.08934 191.5
[M+NH4]+ 402.13044 195.2
[M+K]+ 423.05978 185.5
[M+H-H2O]+ 367.09388 176.7
[M+HCOO]- 429.09482 196.1
[M+CH3COO]- 443.11047 195.0
[M+Na-2H]- 405.07129 185.9
[M]+ 384.09607 189.3
[M]- 384.09717 189.3
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