CID 5729703

361996-68-1

Structural Information

Molecular Formula
C25H25N5O2S2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)N5CCN(CC5)C
InChI
InChI=1S/C25H25N5O2S2/c1-17-7-6-10-29-21(17)26-22(28-13-11-27(2)12-14-28)19(23(29)31)15-20-24(32)30(25(33)34-20)16-18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3/b20-15-
InChIKey
RSJFNYXYASVKOM-HKWRFOASSA-N
Compound name
(5Z)-3-benzyl-5-[[9-methyl-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

491.14496 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.15224 218.6
[M+Na]+ 514.13418 228.1
[M-H]- 490.13768 225.0
[M+NH4]+ 509.17878 223.0
[M+K]+ 530.10812 217.4
[M+H-H2O]+ 474.14222 208.6
[M+HCOO]- 536.14316 220.4
[M+CH3COO]- 550.15881 224.3
[M+Na-2H]- 512.11963 211.7
[M]+ 491.14441 217.9
[M]- 491.14551 217.9
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.