CID 13223187

90094-30-7

Structural Information

Molecular Formula
C15H20N3S
SMILES
CC1=CC(=NC(=N1)SCCCC[N+]2=CC=CC=C2)C
InChI
InChI=1S/C15H20N3S/c1-13-12-14(2)17-15(16-13)19-11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,12H,6-7,10-11H2,1-2H3/q+1
InChIKey
TULNJOFQJIQEKU-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1378 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.14508 162.9
[M+Na]+ 297.12702 171.3
[M-H]- 273.13052 165.8
[M+NH4]+ 292.17162 175.7
[M+K]+ 313.10096 160.1
[M+H-H2O]+ 257.13506 156.1
[M+HCOO]- 319.13600 177.6
[M+CH3COO]- 333.15165 192.7
[M+Na-2H]- 295.11247 168.2
[M]+ 274.13725 165.1
[M]- 274.13835 165.1
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.