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

77
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 163.6
[M+Na]+ 301.12194 172.5
[M-H]- 277.12544 167.1
[M+NH4]+ 296.16654 178.2
[M+K]+ 317.09588 162.7
[M+H-H2O]+ 261.12998 157.5
[M+HCOO]- 323.13092 179.9
[M+CH3COO]- 337.14657 191.6
[M+Na-2H]- 299.10739 166.9
[M]+ 278.13217 167.9
[M]- 278.13327 167.9
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