CID 1536100

374095-80-4

Structural Information

Molecular Formula
C21H25N5O2S2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)C(C)C)N4CCN(CC4)C
InChI
InChI=1S/C21H25N5O2S2/c1-13(2)26-20(28)16(30-21(26)29)12-15-18(24-10-8-23(4)9-11-24)22-17-14(3)6-5-7-25(17)19(15)27/h5-7,12-13H,8-11H2,1-4H3/b16-12-
InChIKey
KXNXKRDNENTLGM-VBKFSLOCSA-N
Compound name
(5Z)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.152236 205.7
[M+Na]+ 466.134178 215.1
[M-H]- 442.137684 209.5
[M+NH4]+ 461.178783 212.6
[M+K]+ 482.108118 206.3
[M+H-H2O]+ 426.142220 197.6
[M+HCOO]- 488.143161 206.3
[M+CH3COO]- 502.158811 212.3
[M+Na-2H]- 464.119626 197.6
[M]+ 443.14441142 206.0
[M]- 443.14550858 206.0
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.