CID 135402736

Thio-dabo 3f

Structural Information

Molecular Formula
C21H22N2OS
SMILES
CC(C1=CC=CC2=CC=CC=C21)C3=CC(=O)NC(=N3)SC4CCCC4
InChI
InChI=1S/C21H22N2OS/c1-14(17-12-6-8-15-7-2-5-11-18(15)17)19-13-20(24)23-21(22-19)25-16-9-3-4-10-16/h2,5-8,11-14,16H,3-4,9-10H2,1H3,(H,22,23,24)
InChIKey
CEMLODIQTPVPCA-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1453 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15258 182.6
[M+Na]+ 373.13452 189.7
[M-H]- 349.13802 189.0
[M+NH4]+ 368.17912 195.4
[M+K]+ 389.10846 182.2
[M+H-H2O]+ 333.14256 173.7
[M+HCOO]- 395.14350 194.2
[M+CH3COO]- 409.15915 191.8
[M+Na-2H]- 371.11997 181.4
[M]+ 350.14475 181.3
[M]- 350.14585 181.3
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.