CID 2132216

361995-65-5

Structural Information

Molecular Formula
C20H22N4O2S2
SMILES
CCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)NCC=C)/SC1=S
InChI
InChI=1S/C20H22N4O2S2/c1-4-6-10-24-19(26)15(28-20(24)27)12-14-16(21-9-5-2)22-17-13(3)8-7-11-23(17)18(14)25/h5,7-8,11-12,21H,2,4,6,9-10H2,1,3H3/b15-12-
InChIKey
XKBUHGHZBGSNTP-QINSGFPZSA-N
Compound name
(5Z)-3-butyl-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1184 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12568 197.3
[M+Na]+ 437.10762 207.5
[M-H]- 413.11112 200.9
[M+NH4]+ 432.15222 208.1
[M+K]+ 453.08156 197.7
[M+H-H2O]+ 397.11566 189.9
[M+HCOO]- 459.11660 205.3
[M+CH3COO]- 473.13225 226.8
[M+Na-2H]- 435.09307 192.8
[M]+ 414.11785 201.5
[M]- 414.11895 201.5
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.