CID 3376476

476484-13-6

Structural Information

Molecular Formula
C31H26BrN3O3S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC=C(C=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C31H26BrN3O3S2/c32-21-10-14-23(15-11-21)35-30(37)28-25-8-4-5-9-26(25)40-29(28)34-31(35)39-19-27(36)33-22-12-16-24(17-13-22)38-18-20-6-2-1-3-7-20/h1-3,6-7,10-17H,4-5,8-9,18-19H2,(H,33,36)
InChIKey
REEQFJIBUNYPKR-UHFFFAOYSA-N
Compound name
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.0599 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.06718 222.1
[M+Na]+ 654.04912 231.9
[M-H]- 630.05262 234.7
[M+NH4]+ 649.09372 229.3
[M+K]+ 670.02306 218.2
[M+H-H2O]+ 614.05716 220.1
[M+HCOO]- 676.05810 229.5
[M+CH3COO]- 690.07375 230.4
[M+Na-2H]- 652.03457 224.8
[M]+ 631.05935 244.4
[M]- 631.06045 244.4
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.