CID 9993509

2-methylthio-4-[(2,6,6-trimethyl-2-cyclohexen-1-yl)ethenyl]-pyrimidine

Structural Information

Molecular Formula
C16H22N2S
SMILES
CC1=CCCC(C1/C=C/C2=NC(=NC=C2)SC)(C)C
InChI
InChI=1S/C16H22N2S/c1-12-6-5-10-16(2,3)14(12)8-7-13-9-11-17-15(18-13)19-4/h6-9,11,14H,5,10H2,1-4H3/b8-7+
InChIKey
ZUZQDLQGEPAVCB-BQYQJAHWSA-N
Compound name
2-methylsulfanyl-4-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.15036 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.15764 162.9
[M+Na]+ 297.13958 171.1
[M-H]- 273.14308 166.8
[M+NH4]+ 292.18418 179.6
[M+K]+ 313.11352 165.8
[M+H-H2O]+ 257.14762 155.0
[M+HCOO]- 319.14856 176.4
[M+CH3COO]- 333.16421 199.1
[M+Na-2H]- 295.12503 164.2
[M]+ 274.14981 163.9
[M]- 274.15091 163.9
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.