CID 4146704

2-(methylthio)-5-undecyl-1,3,4-oxadiazole

Structural Information

Molecular Formula
C14H26N2OS
SMILES
CCCCCCCCCCCC1=NN=C(O1)SC
InChI
InChI=1S/C14H26N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-15-16-14(17-13)18-2/h3-12H2,1-2H3
InChIKey
FNRKPPBJURUWHY-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5-undecyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.17657 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.18385 165.6
[M+Na]+ 293.16579 172.4
[M-H]- 269.16929 166.5
[M+NH4]+ 288.21039 181.0
[M+K]+ 309.13973 169.9
[M+H-H2O]+ 253.17383 157.8
[M+HCOO]- 315.17477 181.0
[M+CH3COO]- 329.19042 198.6
[M+Na-2H]- 291.15124 165.2
[M]+ 270.17602 173.6
[M]- 270.17712 173.6
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

No patent data available for this compound.