CID 3046539

Bis(1-methylethyl) 1,3-dithiepan-2-ylidenepropanedioate

Structural Information

Molecular Formula
C14H22O4S2
SMILES
CC(C)OC(=O)C(=C1SCCCCS1)C(=O)OC(C)C
InChI
InChI=1S/C14H22O4S2/c1-9(2)17-12(15)11(13(16)18-10(3)4)14-19-7-5-6-8-20-14/h9-10H,5-8H2,1-4H3
InChIKey
GKVWPWTVHHCJMS-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2-(1,3-dithiepan-2-ylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

318.09595 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10323 169.1
[M+Na]+ 341.08517 167.2
[M-H]- 317.08867 171.1
[M+NH4]+ 336.12977 181.6
[M+K]+ 357.05911 170.9
[M+H-H2O]+ 301.09321 163.1
[M+HCOO]- 363.09415 172.5
[M+CH3COO]- 377.10980 204.0
[M+Na-2H]- 339.07062 162.3
[M]+ 318.09540 166.4
[M]- 318.09650 166.4
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