CID 18940949

131988-19-7

Structural Information

Molecular Formula
C14H20N3OS
SMILES
CCCCCCOC1=NSN=C1C2=C[N+](=CC=C2)C
InChI
InChI=1S/C14H20N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h7-9,11H,3-6,10H2,1-2H3/q+1
InChIKey
NLBRMIWFUVXSRS-UHFFFAOYSA-N
Compound name
3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

278.13272 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14000 161.4
[M+Na]+ 301.12194 176.5
[M+NH4]+ 296.16654 170.1
[M+K]+ 317.09588 169.3
[M-H]- 277.12544 165.6
[M+Na-2H]- 299.10739 169.1
[M]+ 278.13217 165.6
[M]- 278.13327 165.6
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

patents stripe