CID 380690

Nsc666394

Structural Information

Molecular Formula
C21H32S2Se
SMILES
C1CCCCCC2(C(CCCC1)[Se]C3=CC=CC=C3)SCCCS2
InChI
InChI=1S/C21H32S2Se/c1-2-4-6-11-16-21(22-17-12-18-23-21)20(15-10-5-3-1)24-19-13-8-7-9-14-19/h7-9,13-14,20H,1-6,10-12,15-18H2
InChIKey
VJJKRFQUEPSMLN-UHFFFAOYSA-N
Compound name
7-phenylselanyl-1,5-dithiaspiro[5.11]heptadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.11108 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11836 192.3
[M+Na]+ 451.10030 191.7
[M-H]- 427.10380 194.5
[M+NH4]+ 446.14490 203.5
[M+K]+ 467.07424 186.7
[M+H-H2O]+ 411.10834 187.1
[M+HCOO]- 473.10928 193.9
[M+CH3COO]- 487.12493 196.9
[M+Na-2H]- 449.08575 188.3
[M]+ 428.11053 179.6
[M]- 428.11163 179.6
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.