CID 853479

1,4,7-trithiacyclodecane

Structural Information

Molecular Formula
C7H14S3
SMILES
C1CSCCSCCSC1
InChI
InChI=1S/C7H14S3/c1-2-8-4-6-10-7-5-9-3-1/h1-7H2
InChIKey
OSUBRKJCBHXEAK-UHFFFAOYSA-N
Compound name
1,4,7-trithiecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

194.02576 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03304 135.2
[M+Na]+ 217.01498 139.7
[M-H]- 193.01848 134.4
[M+NH4]+ 212.05958 152.1
[M+K]+ 232.98892 136.4
[M+H-H2O]+ 177.02302 132.8
[M+HCOO]- 239.02396 137.9
[M+CH3COO]- 253.03961 144.6
[M+Na-2H]- 215.00043 134.1
[M]+ 194.02521 127.1
[M]- 194.02631 127.1
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