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: 779
Patents: 310.03336 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe