CID 262093

Refchem:908584

Structural Information

Molecular Formula
C14H14O4S2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO
InChI
InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
InChIKey
MAASHDQFQDDECQ-UHFFFAOYSA-N
Compound name
2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

57
References

156
Patents

310.03336 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04064 163.2
[M+Na]+ 333.02258 171.0
[M-H]- 309.02608 164.4
[M+NH4]+ 328.06718 178.5
[M+K]+ 348.99652 164.4
[M+H-H2O]+ 293.03062 157.6
[M+HCOO]- 355.03156 171.8
[M+CH3COO]- 369.04721 198.8
[M+Na-2H]- 331.00803 163.9
[M]+ 310.03281 167.6
[M]- 310.03391 167.6
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.