CID 3048646

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

Structural Information

Molecular Formula
C13H16N2S2
SMILES
CC1=CC(NC(=S)N1C2=CC=CC=C2S)(C)C
InChI
InChI=1S/C13H16N2S2/c1-9-8-13(2,3)14-12(17)15(9)10-6-4-5-7-11(10)16/h4-8,16H,1-3H3,(H,14,17)
InChIKey
HYMDTYGHYSUVHW-UHFFFAOYSA-N
Compound name
4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0755 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.082776 152.9
[M+Na]+ 287.064718 162.7
[M-H]- 263.068224 155.7
[M+NH4]+ 282.109323 169.6
[M+K]+ 303.038658 155.7
[M+H-H2O]+ 247.072760 146.7
[M+HCOO]- 309.073701 160.3
[M+CH3COO]- 323.089351 163.9
[M+Na-2H]- 285.050166 153.0
[M]+ 264.07495142 152.4
[M]- 264.07604858 152.4
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.