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]+ 444.15224 205.7
[M+Na]+ 466.13418 215.1
[M-H]- 442.13768 209.5
[M+NH4]+ 461.17878 212.6
[M+K]+ 482.10812 206.3
[M+H-H2O]+ 426.14222 197.6
[M+HCOO]- 488.14316 206.3
[M+CH3COO]- 502.15881 212.3
[M+Na-2H]- 464.11963 197.6
[M]+ 443.14441 206.0
[M]- 443.14551 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.