CID 135402829

Thio-dabo 9f

Structural Information

Molecular Formula
C19H24N2OS
SMILES
CC1(/C(=C\C2=CC=CC=C2)/N=C(NC1=O)SC3CCCCC3)C
InChI
InChI=1S/C19H24N2OS/c1-19(2)16(13-14-9-5-3-6-10-14)20-18(21-17(19)22)23-15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,20,21,22)/b16-13+
InChIKey
CMJYILLTYBMZAF-DTQAZKPQSA-N
Compound name
(4E)-4-benzylidene-2-cyclohexylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.16095 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.168226 179.2
[M+Na]+ 351.150168 184.2
[M-H]- 327.153674 183.5
[M+NH4]+ 346.194773 192.0
[M+K]+ 367.124108 177.3
[M+H-H2O]+ 311.158210 170.0
[M+HCOO]- 373.159151 187.7
[M+CH3COO]- 387.174801 187.2
[M+Na-2H]- 349.135616 178.2
[M]+ 328.16040142 173.2
[M]- 328.16149858 173.2
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.