CID 1581316

477329-19-4

Structural Information

Molecular Formula
C25H21F2N3O3S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC(=C(C=C4)F)F)SC5=C3CCCC5
InChI
InChI=1S/C25H21F2N3O3S2/c1-33-16-9-7-15(8-10-16)30-24(32)22-17-4-2-3-5-20(17)35-23(22)29-25(30)34-13-21(31)28-14-6-11-18(26)19(27)12-14/h6-12H,2-5,13H2,1H3,(H,28,31)
InChIKey
GOIKCMNJROBWAF-UHFFFAOYSA-N
Compound name
N-(3,4-difluorophenyl)-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

513.09924 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.10652 214.6
[M+Na]+ 536.08846 224.5
[M-H]- 512.09196 220.7
[M+NH4]+ 531.13306 222.8
[M+K]+ 552.06240 215.8
[M+H-H2O]+ 496.09650 204.4
[M+HCOO]- 558.09744 221.6
[M+CH3COO]- 572.11309 221.8
[M+Na-2H]- 534.07391 213.5
[M]+ 513.09869 219.1
[M]- 513.09979 219.1
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.