CID 13223189

90094-31-8

Structural Information

Molecular Formula
C16H22N3S
SMILES
CC1=CC(=NC(=N1)SCCCCC[N+]2=CC=CC=C2)C
InChI
InChI=1S/C16H22N3S/c1-14-13-15(2)18-16(17-14)20-12-8-4-7-11-19-9-5-3-6-10-19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3/q+1
InChIKey
KBYLFMWUOCAMGQ-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.15344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.16072 167.2
[M+Na]+ 311.14266 175.2
[M-H]- 287.14616 170.0
[M+NH4]+ 306.18726 179.5
[M+K]+ 327.11660 163.8
[M+H-H2O]+ 271.15070 160.3
[M+HCOO]- 333.15164 181.7
[M+CH3COO]- 347.16729 195.7
[M+Na-2H]- 309.12811 172.1
[M]+ 288.15289 169.8
[M]- 288.15399 169.8
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.