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 213.1
[M+Na]+ 514.12295 221.8
[M-H]- 490.12645 221.5
[M+NH4]+ 509.16755 222.1
[M+K]+ 530.09689 213.9
[M+H-H2O]+ 474.13099 204.5
[M+HCOO]- 536.13193 221.9
[M+CH3COO]- 550.14758 220.8
[M+Na-2H]- 512.10840 213.2
[M]+ 491.13318 219.0
[M]- 491.13428 219.0
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.