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]+ 329.16823 179.2
[M+Na]+ 351.15017 184.2
[M-H]- 327.15367 183.5
[M+NH4]+ 346.19477 192.0
[M+K]+ 367.12411 177.3
[M+H-H2O]+ 311.15821 170.0
[M+HCOO]- 373.15915 187.7
[M+CH3COO]- 387.17480 187.2
[M+Na-2H]- 349.13562 178.2
[M]+ 328.16040 173.2
[M]- 328.16150 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.