CID 995164

332947-19-0

Structural Information

Molecular Formula
C26H25N3O3S2
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)OC)SC5=C3CCCC5
InChI
InChI=1S/C26H25N3O3S2/c1-16-7-11-18(12-8-16)29-25(31)23-20-5-3-4-6-21(20)34-24(23)28-26(29)33-15-22(30)27-17-9-13-19(32-2)14-10-17/h7-14H,3-6,15H2,1-2H3,(H,27,30)
InChIKey
MOHKAVGFUXGHQS-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-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

0
Patents

491.13373 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.14101 210.4
[M+Na]+ 514.12295 225.3
[M+NH4]+ 509.16755 218.3
[M+K]+ 530.09689 214.4
[M-H]- 490.12645 217.2
[M+Na-2H]- 512.10840 218.1
[M]+ 491.13318 215.6
[M]- 491.13428 215.6
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.