CID 135402748

Thio-dabo 3gg

Structural Information

Molecular Formula
C23H26N2OS
SMILES
CCC(C1=CC=CC2=CC=CC=C21)C3=CC(=O)NC(=N3)SC4CCCCC4
InChI
InChI=1S/C23H26N2OS/c1-2-18(20-14-8-10-16-9-6-7-13-19(16)20)21-15-22(26)25-23(24-21)27-17-11-4-3-5-12-17/h6-10,13-15,17-18H,2-5,11-12H2,1H3,(H,24,25,26)
InChIKey
SUTXCEIOZRQIKX-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(1-naphthalen-1-ylpropyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.17657 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18385 189.5
[M+Na]+ 401.16579 194.3
[M-H]- 377.16929 194.4
[M+NH4]+ 396.21039 198.8
[M+K]+ 417.13973 186.2
[M+H-H2O]+ 361.17383 179.1
[M+HCOO]- 423.17477 197.9
[M+CH3COO]- 437.19042 196.7
[M+Na-2H]- 399.15124 189.6
[M]+ 378.17602 186.1
[M]- 378.17712 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.