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]+ 247.126336 154.7
[M+Na]+ 269.108278 163.3
[M-H]- 245.111784 157.5
[M+NH4]+ 264.152883 171.7
[M+K]+ 285.082218 157.5
[M+H-H2O]+ 229.116320 147.6
[M+HCOO]- 291.117261 167.3
[M+CH3COO]- 305.132911 165.9
[M+Na-2H]- 267.093726 156.6
[M]+ 246.11851142 153.3
[M]- 246.11960858 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.