CID 5279966

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

Structural Information

Molecular Formula
C17H16N2O4S
SMILES
CC(=O)OCCOCN1C=NC2=C1C=C(SC2=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16N2O4S/c1-12(20)23-8-7-22-11-19-10-18-16-14(19)9-15(24-17(16)21)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKey
PNAGDZDGHNMSFS-UHFFFAOYSA-N
Compound name
2-[(4-oxo-6-phenylthiopyrano[3,4-d]imidazol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.08307 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09035 177.9
[M+Na]+ 367.07229 188.4
[M-H]- 343.07579 184.0
[M+NH4]+ 362.11689 192.1
[M+K]+ 383.04623 183.9
[M+H-H2O]+ 327.08033 169.6
[M+HCOO]- 389.08127 195.9
[M+CH3COO]- 403.09692 207.5
[M+Na-2H]- 365.05774 179.9
[M]+ 344.08252 187.1
[M]- 344.08362 187.1
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.