CID 9589127

Brn 4337235

Structural Information

Molecular Formula
C24H23N3OS2
SMILES
COC1=CC=CC(=C1)/C=N/N2C(C3=C(NC2=S)SC4=C3CCCC4)C5=CC=CC=C5
InChI
InChI=1S/C24H23N3OS2/c1-28-18-11-7-8-16(14-18)15-25-27-22(17-9-3-2-4-10-17)21-19-12-5-6-13-20(19)30-23(21)26-24(27)29/h2-4,7-11,14-15,22H,5-6,12-13H2,1H3,(H,26,29)/b25-15+
InChIKey
NDPRMJZCLGVCBM-MFKUBSTISA-N
Compound name
3-[(E)-(3-methoxyphenyl)methylideneamino]-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.12827 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13555 195.5
[M+Na]+ 456.11749 209.2
[M+NH4]+ 451.16209 204.9
[M+K]+ 472.09143 197.5
[M-H]- 432.12099 202.7
[M+Na-2H]- 454.10294 202.7
[M]+ 433.12772 200.6
[M]- 433.12882 200.6
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.