CID 3055639

Pyrimidine, 1,4,5,6-tetrahydro-2-(((2,3,5,6-tetramethylphenyl)thio)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C15H22N2S
SMILES
CC1=CC(=C(C(=C1C)SCC2=NCCCN2)C)C
InChI
InChI=1S/C15H22N2S/c1-10-8-11(2)13(4)15(12(10)3)18-9-14-16-6-5-7-17-14/h8H,5-7,9H2,1-4H3,(H,16,17)
InChIKey
QAHKJAPPSHKGHE-UHFFFAOYSA-N
Compound name
2-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,4,5,6-tetrahydropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.15036 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15764 161.1
[M+Na]+ 285.13958 169.0
[M-H]- 261.14308 163.8
[M+NH4]+ 280.18418 175.8
[M+K]+ 301.11352 163.1
[M+H-H2O]+ 245.14762 153.3
[M+HCOO]- 307.14856 173.1
[M+CH3COO]- 321.16421 196.7
[M+Na-2H]- 283.12503 160.4
[M]+ 262.14981 160.7
[M]- 262.15091 160.7
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.