CID 3078953

1,10-bis(4,6-dimethylpyrimidinyl-2-thio)decane

Structural Information

Molecular Formula
C22H34N4S2
SMILES
CC1=CC(=NC(=N1)SCCCCCCCCCCSC2=NC(=CC(=N2)C)C)C
InChI
InChI=1S/C22H34N4S2/c1-17-15-18(2)24-21(23-17)27-13-11-9-7-5-6-8-10-12-14-28-22-25-19(3)16-20(4)26-22/h15-16H,5-14H2,1-4H3
InChIKey
UUXIMURPTMJGHJ-UHFFFAOYSA-N
Compound name
2-[10-(4,6-dimethylpyrimidin-2-yl)sulfanyldecylsulfanyl]-4,6-dimethylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2225 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.22978 196.9
[M+Na]+ 441.21172 204.4
[M-H]- 417.21522 197.2
[M+NH4]+ 436.25632 203.7
[M+K]+ 457.18566 195.1
[M+H-H2O]+ 401.21976 186.7
[M+HCOO]- 463.22070 203.1
[M+CH3COO]- 477.23635 228.2
[M+Na-2H]- 439.19717 193.4
[M]+ 418.22195 204.7
[M]- 418.22305 204.7
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.