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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	419.229776	196.9
[M+Na]+	441.211718	204.4
[M-H]-	417.215224	197.2
[M+NH4]+	436.256323	203.7
[M+K]+	457.185658	195.1
[M+H-H2O]+	401.219760	186.7
[M+HCOO]-	463.220701	203.1
[M+CH3COO]-	477.236351	228.2
[M+Na-2H]-	439.197166	193.4
[M]+	418.22195142	204.7
[M]-	418.22304858	204.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.