CID 135402828

Thio-dabo 9e

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CC1(/C(=C\C2=CC=CC=C2)/N=C(NC1=O)SC3CCCC3)C
InChI
InChI=1S/C18H22N2OS/c1-18(2)15(12-13-8-4-3-5-9-13)19-17(20-16(18)21)22-14-10-6-7-11-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,19,20,21)/b15-12+
InChIKey
NQQLUXYIDDDXHR-NTCAYCPXSA-N
Compound name
(4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 175.4
[M+Na]+ 337.13452 182.1
[M-H]- 313.13802 180.7
[M+NH4]+ 332.17912 191.0
[M+K]+ 353.10846 175.5
[M+H-H2O]+ 297.14256 167.4
[M+HCOO]- 359.14350 186.7
[M+CH3COO]- 373.15915 184.9
[M+Na-2H]- 335.11997 173.0
[M]+ 314.14475 171.6
[M]- 314.14585 171.6
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.