CID 3000304

Hept-s

Structural Information

Molecular Formula
C14H16N2O3S2
SMILES
CC1=C(N(C(=S)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3S2/c1-10-12(18)15-14(20)16(9-19-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,20)
InChIKey
VXIBYIHJONGOIE-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

488
Patents

324.06024 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06752 168.1
[M+Na]+ 347.04946 177.7
[M-H]- 323.05296 169.7
[M+NH4]+ 342.09406 179.4
[M+K]+ 363.02340 169.3
[M+H-H2O]+ 307.05750 160.6
[M+HCOO]- 369.05844 177.2
[M+CH3COO]- 383.07409 200.0
[M+Na-2H]- 345.03491 167.9
[M]+ 324.05969 171.6
[M]- 324.06079 171.6
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