CID 1982644

578751-60-7

Structural Information

Molecular Formula
C25H21Cl2N3O2S2
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl)Cl
InChI
InChI=1S/C25H21Cl2N3O2S2/c1-14-6-9-16(12-19(14)27)28-21(31)13-33-25-29-23-22(18-4-2-3-5-20(18)34-23)24(32)30(25)17-10-7-15(26)8-11-17/h6-12H,2-5,13H2,1H3,(H,28,31)
InChIKey
DDARGVHGCGJUMI-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methylphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.0452 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.05248 218.8
[M+Na]+ 552.03442 235.8
[M+NH4]+ 547.07902 227.5
[M+K]+ 568.00836 222.9
[M-H]- 528.03792 225.8
[M+Na-2H]- 550.01987 226.3
[M]+ 529.04465 224.9
[M]- 529.04575 224.9
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.