CID 5279967

2-[(6-methyl-4-oxo-thiopyrano[3,4-d]imidazol-1-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C12H14N2O4S
SMILES
CC1=CC2=C(C(=O)S1)N=CN2COCCOC(=O)C
InChI
InChI=1S/C12H14N2O4S/c1-8-5-10-11(12(16)19-8)13-6-14(10)7-17-3-4-18-9(2)15/h5-6H,3-4,7H2,1-2H3
InChIKey
CTRRUDDFGIRAIB-UHFFFAOYSA-N
Compound name
2-[(6-methyl-4-oxothiopyrano[3,4-d]imidazol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0674 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07468 160.1
[M+Na]+ 305.05662 171.5
[M-H]- 281.06012 163.3
[M+NH4]+ 300.10122 177.5
[M+K]+ 321.03056 168.5
[M+H-H2O]+ 265.06466 153.4
[M+HCOO]- 327.06560 178.3
[M+CH3COO]- 341.08125 196.8
[M+Na-2H]- 303.04207 162.3
[M]+ 282.06685 170.3
[M]- 282.06795 170.3
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.