CID 3002100

2-[(5-methyl-4-oxo-6-phenylsulfanyl-2-thioxo-pyrimidin-1-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C16H18N2O4S2
SMILES
CC1=C(N(C(=S)NC1=O)COCCOC(=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C16H18N2O4S2/c1-11-14(20)17-16(23)18(10-21-8-9-22-12(2)19)15(11)24-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20,23)
InChIKey
VRYZGNSNYZQQDG-UHFFFAOYSA-N
Compound name
2-[(5-methyl-4-oxo-6-phenylsulfanyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0708 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07808 179.5
[M+Na]+ 389.06002 188.1
[M-H]- 365.06352 182.1
[M+NH4]+ 384.10462 189.5
[M+K]+ 405.03396 180.9
[M+H-H2O]+ 349.06806 171.2
[M+HCOO]- 411.06900 188.7
[M+CH3COO]- 425.08465 209.7
[M+Na-2H]- 387.04547 178.1
[M]+ 366.07025 185.4
[M]- 366.07135 185.4
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.