CID 1886409

477313-48-7

Structural Information

Molecular Formula
C26H24ClN3O2S2
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H24ClN3O2S2/c1-15-7-8-16(2)20(13-15)28-22(31)14-33-26-29-24-23(19-5-3-4-6-21(19)34-24)25(32)30(26)18-11-9-17(27)10-12-18/h7-13H,3-6,14H2,1-2H3,(H,28,31)
InChIKey
INDSNFUAIJPGFH-UHFFFAOYSA-N
Compound name
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.09985 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.10713 215.7
[M+Na]+ 532.08907 232.2
[M+NH4]+ 527.13367 224.4
[M+K]+ 548.06301 219.9
[M-H]- 508.09257 223.0
[M+Na-2H]- 530.07452 223.4
[M]+ 509.09930 221.6
[M]- 509.10040 221.6
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.