CID 1940766

469879-33-2

Structural Information

Molecular Formula
C21H24N4O2S2
SMILES
CCCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)NCC=C)/SC1=S
InChI
InChI=1S/C21H24N4O2S2/c1-4-6-7-11-25-20(27)16(29-21(25)28)13-15-17(22-10-5-2)23-18-14(3)9-8-12-24(18)19(15)26/h5,8-9,12-13,22H,2,4,6-7,10-11H2,1,3H3/b16-13-
InChIKey
PSSVQRCTTXJAEQ-SSZFMOIBSA-N
Compound name
(5Z)-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.13406 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14134 201.2
[M+Na]+ 451.12328 210.9
[M-H]- 427.12678 204.5
[M+NH4]+ 446.16788 211.4
[M+K]+ 467.09722 201.0
[M+H-H2O]+ 411.13132 193.6
[M+HCOO]- 473.13226 208.9
[M+CH3COO]- 487.14791 229.6
[M+Na-2H]- 449.10873 196.3
[M]+ 428.13351 205.7
[M]- 428.13461 205.7
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.