CID 386983

Nsc680294

Structural Information

Molecular Formula
C14H14N2S8
SMILES
C1CSC2=C(S1)SC(=C3SC(C(S3)SCCC#N)SCCC#N)S2
InChI
InChI=1S/C14H14N2S8/c15-3-1-5-17-9-10(18-6-2-4-16)22-13(21-9)14-23-11-12(24-14)20-8-7-19-11/h9-10H,1-2,5-8H2
InChIKey
YUKLHGXOMTYTBG-UHFFFAOYSA-N
Compound name
3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiolan-4-yl]sulfanyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.89227 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.89955 242.9
[M+Na]+ 488.88149 253.0
[M-H]- 464.88499 245.3
[M+NH4]+ 483.92609 249.9
[M+K]+ 504.85543 243.6
[M+H-H2O]+ 448.88953 234.6
[M+HCOO]- 510.89047 226.5
[M+CH3COO]- 524.90612 241.4
[M+Na-2H]- 486.86694 241.7
[M]+ 465.89172 226.8
[M]- 465.89282 226.8
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.