CID 521915

2-ethyl-1,3-dithiane

Structural Information

Molecular Formula
C6H12S2
SMILES
CCC1SCCCS1
InChI
InChI=1S/C6H12S2/c1-2-6-7-4-3-5-8-6/h6H,2-5H2,1H3
InChIKey
MMCSAFCIQDJGDY-UHFFFAOYSA-N
Compound name
2-ethyl-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

148.03804 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.04532 126.6
[M+Na]+ 171.02726 132.6
[M-H]- 147.03076 129.5
[M+NH4]+ 166.07186 148.4
[M+K]+ 187.00120 130.0
[M+H-H2O]+ 131.03530 121.6
[M+HCOO]- 193.03624 136.8
[M+CH3COO]- 207.05189 172.6
[M+Na-2H]- 169.01271 127.6
[M]+ 148.03749 124.3
[M]- 148.03859 124.3
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