CID 312601

Mls000756557

Structural Information

Molecular Formula

C₂₄H₁₈O₂S₂

SMILES

CC1=CC=C(C=C1)SC2=C(C(=O)C3=CC=CC=C3C2=O)SC4=CC=C(C=C4)C

InChI

InChI=1S/C24H18O2S2/c1-15-7-11-17(12-8-15)27-23-21(25)19-5-3-4-6-20(19)22(26)24(23)28-18-13-9-16(2)10-14-18/h3-14H,1-2H3

InChIKey

IUCYPRNFKHKSML-UHFFFAOYSA-N

Compound name

2,3-bis[(4-methylphenyl)sulfanyl]naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 402.07483 Da
Monoisotopic Mass: 6.7
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]+	403.08211	192.0
[M+Na]+	425.06405	201.7
[M-H]-	401.06755	202.2
[M+NH4]+	420.10865	204.8
[M+K]+	441.03799	193.1
[M+H-H2O]+	385.07209	183.3
[M+HCOO]-	447.07303	203.1
[M+CH3COO]-	461.08868	202.0
[M+Na-2H]-	423.04950	191.9
[M]+	402.07428	196.0
[M]-	402.07538	196.0

Literature stripe

literature stripe

Patent stripe

patents stripe