CID 3005062

Nsc669458

Structural Information

Molecular Formula
C14H24S4
SMILES
C/C(=C(\C)/CC1SCCCS1)/CC2SCCCS2
InChI
InChI=1S/C14H24S4/c1-11(9-13-15-5-3-6-16-13)12(2)10-14-17-7-4-8-18-14/h13-14H,3-10H2,1-2H3/b12-11-
InChIKey
CRVSHIMXJLJXGI-QXMHVHEDSA-N
Compound name
2-[(Z)-4-(1,3-dithian-2-yl)-2,3-dimethylbut-2-enyl]-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.07608 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08336 168.9
[M+Na]+ 343.06530 169.6
[M-H]- 319.06880 169.9
[M+NH4]+ 338.10990 182.0
[M+K]+ 359.03924 161.5
[M+H-H2O]+ 303.07334 162.6
[M+HCOO]- 365.07428 160.9
[M+CH3COO]- 379.08993 174.2
[M+Na-2H]- 341.05075 164.7
[M]+ 320.07553 159.3
[M]- 320.07663 159.3
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.