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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.