CID 3005138

Nsc676688

Structural Information

Molecular Formula
C12H16N2O4S
SMILES
CC(=O)OCCOCN1C2=C(CCC2)C(=S)NC1=O
InChI
InChI=1S/C12H16N2O4S/c1-8(15)18-6-5-17-7-14-10-4-2-3-9(10)11(19)13-12(14)16/h2-7H2,1H3,(H,13,16,19)
InChIKey
FRBXUAVLUJTMMP-UHFFFAOYSA-N
Compound name
2-[(2-oxo-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.08307 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09035 161.8
[M+Na]+ 307.07229 170.9
[M-H]- 283.07579 162.7
[M+NH4]+ 302.11689 178.1
[M+K]+ 323.04623 166.9
[M+H-H2O]+ 267.08033 155.5
[M+HCOO]- 329.08127 175.7
[M+CH3COO]- 343.09692 194.3
[M+Na-2H]- 305.05774 161.8
[M]+ 284.08252 166.7
[M]- 284.08362 166.7
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.