CID 1623382

477330-81-7

Structural Information

Molecular Formula
C26H21ClF3N3O3S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl)SC5=C3CCCC5
InChI
InChI=1S/C26H21ClF3N3O3S2/c1-36-16-9-7-15(8-10-16)33-24(35)22-17-4-2-3-5-20(17)38-23(22)32-25(33)37-13-21(34)31-19-12-14(26(28,29)30)6-11-18(19)27/h6-12H,2-5,13H2,1H3,(H,31,34)
InChIKey
XSYDMTJTFGNXIO-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-methoxyphenyl)-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

579.06647 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.07375 227.7
[M+Na]+ 602.05569 237.8
[M-H]- 578.05919 232.6
[M+NH4]+ 597.10029 234.3
[M+K]+ 618.02963 228.7
[M+H-H2O]+ 562.06373 217.6
[M+HCOO]- 624.06467 227.6
[M+CH3COO]- 638.08032 233.7
[M+Na-2H]- 600.04114 226.8
[M]+ 579.06592 233.5
[M]- 579.06702 233.5
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.