CID 13223191

90094-32-9

Structural Information

Molecular Formula
C17H24N3S
SMILES
CC1=CC(=NC(=N1)SCCCCCC[N+]2=CC=CC=C2)C
InChI
InChI=1S/C17H24N3S/c1-15-14-16(2)19-17(18-15)21-13-9-4-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,14H,3-4,6,9-10,13H2,1-2H3/q+1
InChIKey
KJAXBERCPGGLJG-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-(6-pyridin-1-ium-1-ylhexylsulfanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1691 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.17638 171.6
[M+Na]+ 325.15832 179.2
[M-H]- 301.16182 174.2
[M+NH4]+ 320.20292 183.3
[M+K]+ 341.13226 167.4
[M+H-H2O]+ 285.16636 164.4
[M+HCOO]- 347.16730 185.7
[M+CH3COO]- 361.18295 198.6
[M+Na-2H]- 323.14377 176.0
[M]+ 302.16855 174.5
[M]- 302.16965 174.5
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.