CID 56038

90094-33-0

Structural Information

Molecular Formula
C17H32N3S
SMILES
CC[N+](CC)(CC)CCCCCSC1=NC(=CC(=N1)C)C
InChI
InChI=1S/C17H32N3S/c1-6-20(7-2,8-3)12-10-9-11-13-21-17-18-15(4)14-16(5)19-17/h14H,6-13H2,1-5H3/q+1
InChIKey
FKKZRQNULXITST-UHFFFAOYSA-N
Compound name
5-(4,6-dimethylpyrimidin-2-yl)sulfanylpentyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.2317 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.23898 174.0
[M+Na]+ 333.22092 179.9
[M-H]- 309.22442 175.9
[M+NH4]+ 328.26552 187.9
[M+K]+ 349.19486 170.2
[M+H-H2O]+ 293.22896 168.3
[M+HCOO]- 355.22990 188.6
[M+CH3COO]- 369.24555 208.1
[M+Na-2H]- 331.20637 177.8
[M]+ 310.23115 179.3
[M]- 310.23225 179.3
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.