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]+ 293.131816 167.7
[M+Na]+ 315.113758 173.5
[M-H]- 291.117264 169.7
[M+NH4]+ 310.158363 180.3
[M+K]+ 331.087698 168.2
[M+H-H2O]+ 275.121800 159.6
[M+HCOO]- 337.122741 178.0
[M+CH3COO]- 351.138391 199.3
[M+Na-2H]- 313.099206 165.9
[M]+ 292.12399142 166.4
[M]- 292.12508858 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.