CID 3036524

4(1h)-pyrimidinone, tetrahydro-1-((4-(2-methylpropoxy)phenyl)methyl)-2-thioxo-

Structural Information

Molecular Formula
C15H20N2O2S
SMILES
CC(C)COC1=CC=C(C=C1)CN2CCC(=O)NC2=S
InChI
InChI=1S/C15H20N2O2S/c1-11(2)10-19-13-5-3-12(4-6-13)9-17-8-7-14(18)16-15(17)20/h3-6,11H,7-10H2,1-2H3,(H,16,18,20)
InChIKey
WCTGHVXABAZZCH-UHFFFAOYSA-N
Compound name
1-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.12454 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13182 167.7
[M+Na]+ 315.11376 173.5
[M-H]- 291.11726 169.7
[M+NH4]+ 310.15836 180.3
[M+K]+ 331.08770 168.2
[M+H-H2O]+ 275.12180 159.6
[M+HCOO]- 337.12274 178.0
[M+CH3COO]- 351.13839 199.3
[M+Na-2H]- 313.09921 165.9
[M]+ 292.12399 166.4
[M]- 292.12509 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.