CID 5279962

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

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
CC(=O)OCCOCN1C=NC2=C1C=C(SC2=O)NCC3=CC=CC=C3
InChI
InChI=1S/C18H19N3O4S/c1-13(22)25-8-7-24-12-21-11-20-17-15(21)9-16(26-18(17)23)19-10-14-5-3-2-4-6-14/h2-6,9,11,19H,7-8,10,12H2,1H3
InChIKey
BMDLTPJXWGATGC-UHFFFAOYSA-N
Compound name
2-[[6-(benzylamino)-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

373.10962 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11690 184.8
[M+Na]+ 396.09884 193.8
[M-H]- 372.10234 190.6
[M+NH4]+ 391.14344 197.4
[M+K]+ 412.07278 189.0
[M+H-H2O]+ 356.10688 175.9
[M+HCOO]- 418.10782 203.4
[M+CH3COO]- 432.12347 215.5
[M+Na-2H]- 394.08429 187.4
[M]+ 373.10907 193.6
[M]- 373.11017 193.6
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.