CID 2064154

380340-08-9

Structural Information

Molecular Formula
C24H18BrClN2O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H18BrClN2O2S2/c25-15-7-11-17(12-8-15)28-23(30)21-18-3-1-2-4-20(18)32-22(21)27-24(28)31-13-19(29)14-5-9-16(26)10-6-14/h5-12H,1-4,13H2
InChIKey
MYRCQSBFUXINPI-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.96814 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.97542 192.3
[M+Na]+ 566.95736 200.2
[M+NH4]+ 562.00196 198.1
[M+K]+ 582.93130 195.2
[M-H]- 542.96086 197.2
[M+Na-2H]- 564.94281 198.1
[M]+ 543.96759 195.1
[M]- 543.96869 195.1
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.