CID 20721614

5,6-dihydro-2-[trans,trans-4'-propyl(1,1'-bicyclohexyl-4-yl)-4h-1,3-dithiin-1-iumtrifluoromethanesulfonate

Structural Information

Molecular Formula
C19H33S2
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=[S+]CCCS3
InChI
InChI=1S/C19H33S2/c1-2-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-20-13-3-14-21-19/h15-18H,2-14H2,1H3/q+1
InChIKey
QGWFRQNCOUJNLI-UHFFFAOYSA-N
Compound name
2-[4-(4-propylcyclohexyl)cyclohexyl]-5,6-dihydro-4H-1,3-dithiin-1-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

325.20236 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.20964 175.0
[M+Na]+ 348.19158 174.6
[M-H]- 324.19508 181.2
[M+NH4]+ 343.23618 188.7
[M+K]+ 364.16552 163.8
[M+H-H2O]+ 308.19962 169.7
[M+HCOO]- 370.20056 177.3
[M+CH3COO]- 384.21621 199.9
[M+Na-2H]- 346.17703 171.8
[M]+ 325.20181 164.7
[M]- 325.20291 164.7
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