CID 5766168

361995-95-1

Structural Information

Molecular Formula
C21H22N4O3S2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4)NCC=C
InChI
InChI=1S/C21H22N4O3S2/c1-3-8-22-17-15(19(26)24-9-4-6-13(2)18(24)23-17)11-16-20(27)25(21(29)30-16)12-14-7-5-10-28-14/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3/b16-11-
InChIKey
NFBBLOXAROHAIQ-WJDWOHSUSA-N
Compound name
(5Z)-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.11334 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.12062 205.2
[M+Na]+ 465.10256 215.5
[M+NH4]+ 460.14716 210.6
[M+K]+ 481.07650 208.6
[M-H]- 441.10606 209.5
[M+Na-2H]- 463.08801 206.6
[M]+ 442.11279 208.5
[M]- 442.11389 208.5
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.