CID 667491

Mesulfen

Structural Information

Molecular Formula

C₁₄H₁₂S₂

SMILES

CC1=CC2=C(C=C1)SC3=C(S2)C=CC(=C3)C

InChI

InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3

InChIKey

AHXDSVSZEZHDLV-UHFFFAOYSA-N

Compound name

2,7-dimethylthianthrene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5
References: 6317
Patents: 244.03804 Da
Monoisotopic Mass: 4.9
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]+	245.04532	145.1
[M+Na]+	267.02726	155.3
[M-H]-	243.03076	150.5
[M+NH4]+	262.07186	166.0
[M+K]+	283.00120	149.4
[M+H-H2O]+	227.03530	139.8
[M+HCOO]-	289.03624	155.8
[M+CH3COO]-	303.05189	157.9
[M+Na-2H]-	265.01271	149.9
[M]+	244.03749	147.6
[M]-	244.03859	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe