CID 3038157

2(1h)-pyrimidinethione, 3,4-dihydro-1-benzyl-4,4,6-trimethyl-

Structural Information

Molecular Formula
C14H18N2S
SMILES
CC1=CC(NC(=S)N1CC2=CC=CC=C2)(C)C
InChI
InChI=1S/C14H18N2S/c1-11-9-14(2,3)15-13(17)16(11)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,17)
InChIKey
VPLAWQQORNUSTM-UHFFFAOYSA-N
Compound name
3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11906 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.12634 154.7
[M+Na]+ 269.10828 163.3
[M-H]- 245.11178 157.5
[M+NH4]+ 264.15288 171.7
[M+K]+ 285.08222 157.5
[M+H-H2O]+ 229.11632 147.6
[M+HCOO]- 291.11726 167.3
[M+CH3COO]- 305.13291 165.9
[M+Na-2H]- 267.09373 156.6
[M]+ 246.11851 153.3
[M]- 246.11961 153.3
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.