CID 3000365

5-iprhept-s

Structural Information

Molecular Formula
C16H20N2O3S2
SMILES
CC(C)C1=C(N(C(=S)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O3S2/c1-11(2)13-14(20)17-16(22)18(10-21-9-8-19)15(13)23-12-6-4-3-5-7-12/h3-7,11,19H,8-10H2,1-2H3,(H,17,20,22)
InChIKey
ZMPHYRPJRYPMDB-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

352.09152 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09880 176.0
[M+Na]+ 375.08074 184.2
[M-H]- 351.08424 177.3
[M+NH4]+ 370.12534 186.1
[M+K]+ 391.05468 176.1
[M+H-H2O]+ 335.08878 168.3
[M+HCOO]- 397.08972 183.4
[M+CH3COO]- 411.10537 206.7
[M+Na-2H]- 373.06619 174.1
[M]+ 352.09097 179.7
[M]- 352.09207 179.7
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