CID 1979121

499124-37-7

Structural Information

Molecular Formula
C25H24N2OS2
SMILES
CC1=CC=C(C=C1)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)C
InChI
InChI=1S/C25H24N2OS2/c1-16-7-11-18(12-8-16)15-29-25-26-23-22(20-5-3-4-6-21(20)30-23)24(28)27(25)19-13-9-17(2)10-14-19/h7-14H,3-6,15H2,1-2H3
InChIKey
UGUDZAODZNWUCX-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-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

432.133 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14028 201.1
[M+Na]+ 455.12222 212.5
[M-H]- 431.12572 210.1
[M+NH4]+ 450.16682 213.5
[M+K]+ 471.09616 203.2
[M+H-H2O]+ 415.13026 192.8
[M+HCOO]- 477.13120 210.1
[M+CH3COO]- 491.14685 210.5
[M+Na-2H]- 453.10767 200.2
[M]+ 432.13245 206.0
[M]- 432.13355 206.0
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.