CID 6437932

3-(2-furoylthio)propylene sulphide

Structural Information

Molecular Formula
C16H14O4S3
SMILES
C1=COC(=C1)C(=O)SC/C=C/S/C=C/CSC(=O)C2=CC=CO2
InChI
InChI=1S/C16H14O4S3/c17-15(13-5-1-7-19-13)22-11-3-9-21-10-4-12-23-16(18)14-6-2-8-20-14/h1-10H,11-12H2/b9-3+,10-4+
InChIKey
ZFTZJCXODAVALZ-LQIBPGRFSA-N
Compound name
S-[(E)-3-[(E)-3-(furan-2-carbonylsulfanyl)prop-1-enyl]sulfanylprop-2-enyl] furan-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.00543 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.01271 189.2
[M+Na]+ 388.99465 198.1
[M-H]- 364.99815 197.0
[M+NH4]+ 384.03925 203.6
[M+K]+ 404.96859 193.3
[M+H-H2O]+ 349.00269 184.7
[M+HCOO]- 411.00363 198.4
[M+CH3COO]- 425.01928 205.2
[M+Na-2H]- 386.98010 186.0
[M]+ 366.00488 196.8
[M]- 366.00598 196.8
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.