CID 1735337

332947-16-7

Structural Information

Molecular Formula
C26H25N3O2S2
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=CC=C4C)SC5=C3CCCC5
InChI
InChI=1S/C26H25N3O2S2/c1-16-11-13-18(14-12-16)29-25(31)23-19-8-4-6-10-21(19)33-24(23)28-26(29)32-15-22(30)27-20-9-5-3-7-17(20)2/h3,5,7,9,11-14H,4,6,8,10,15H2,1-2H3,(H,27,30)
InChIKey
OJPRJJGKOANATB-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2-[[3-(4-methylphenyl)-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

2
Patents

475.13882 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.14610 210.1
[M+Na]+ 498.12804 219.3
[M-H]- 474.13154 218.6
[M+NH4]+ 493.17264 220.0
[M+K]+ 514.10198 210.6
[M+H-H2O]+ 458.13608 201.7
[M+HCOO]- 520.13702 218.8
[M+CH3COO]- 534.15267 218.1
[M+Na-2H]- 496.11349 209.8
[M]+ 475.13827 214.8
[M]- 475.13937 214.8
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

patents stripe