CID 3049461

2h-thiopyran, tetrahydro-4-octyl-

Structural Information

Molecular Formula
C13H26S
SMILES
CCCCCCCCC1CCSCC1
InChI
InChI=1S/C13H26S/c1-2-3-4-5-6-7-8-13-9-11-14-12-10-13/h13H,2-12H2,1H3
InChIKey
BOMGPQSYEOYSAW-UHFFFAOYSA-N
Compound name
4-octylthiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.17552 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.18280 152.6
[M+Na]+ 237.16474 155.4
[M-H]- 213.16824 154.4
[M+NH4]+ 232.20934 171.7
[M+K]+ 253.13868 152.4
[M+H-H2O]+ 197.17278 146.3
[M+HCOO]- 259.17372 166.2
[M+CH3COO]- 273.18937 188.6
[M+Na-2H]- 235.15019 152.4
[M]+ 214.17497 151.9
[M]- 214.17607 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe