CID 5766164

374542-07-1

Structural Information

Molecular Formula
C21H25N5O2S2
SMILES
CCCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)C)/SC1=S
InChI
InChI=1S/C21H25N5O2S2/c1-3-4-8-26-20(28)16(30-21(26)29)14-15-18(24-12-10-23(2)11-13-24)22-17-7-5-6-9-25(17)19(15)27/h5-7,9,14H,3-4,8,10-13H2,1-2H3/b16-14-
InChIKey
AXPDACFYRIGESK-PEZBUJJGSA-N
Compound name
(5Z)-3-butyl-5-[[2-(4-methylpiperazin-1-yl)-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

443.14496 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15224 205.8
[M+Na]+ 466.13418 215.0
[M-H]- 442.13768 209.2
[M+NH4]+ 461.17878 212.6
[M+K]+ 482.10812 205.6
[M+H-H2O]+ 426.14222 197.1
[M+HCOO]- 488.14316 207.6
[M+CH3COO]- 502.15881 212.2
[M+Na-2H]- 464.11963 199.1
[M]+ 443.14441 206.1
[M]- 443.14551 206.1
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.