CID 2060279

617696-69-2

Structural Information

Molecular Formula
C20H22N4O2S2
SMILES
CCNC1=C(C(=O)N2C=CC=C(C2=N1)C)/C=C/3\C(=O)N(C(=S)S3)C4CCCC4
InChI
InChI=1S/C20H22N4O2S2/c1-3-21-16-14(18(25)23-10-6-7-12(2)17(23)22-16)11-15-19(26)24(20(27)28-15)13-8-4-5-9-13/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3/b15-11+
InChIKey
XZJAOKLLNXVSER-RVDMUPIBSA-N
Compound name
(5E)-3-cyclopentyl-5-[[2-(ethylamino)-9-methyl-4-oxopyrido[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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12568 198.3
[M+Na]+ 437.10762 208.1
[M-H]- 413.11112 205.4
[M+NH4]+ 432.15222 210.8
[M+K]+ 453.08156 200.0
[M+H-H2O]+ 397.11566 191.8
[M+HCOO]- 459.11660 206.2
[M+CH3COO]- 473.13225 207.1
[M+Na-2H]- 435.09307 191.7
[M]+ 414.11785 199.7
[M]- 414.11895 199.7
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.