CID 2820367

Maybridge3_003668

Structural Information

Molecular Formula

C₁₃H₁₄OS₄

SMILES

CC1=CSC2=C1C(=C(S2)C(=O)C=C(SC)SC)C

InChI

InChI=1S/C13H14OS4/c1-7-6-17-13-11(7)8(2)12(18-13)9(14)5-10(15-3)16-4/h5-6H,1-4H3

InChIKey

VIFRAQAYRDAJCR-UHFFFAOYSA-N

Compound name

1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 313.99274 Da
Monoisotopic Mass: 5.2
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]+	315.000016	171.1
[M+Na]+	336.981958	182.2
[M-H]-	312.985464	174.7
[M+NH4]+	332.026563	190.9
[M+K]+	352.955898	174.3
[M+H-H2O]+	296.990000	167.8
[M+HCOO]-	358.990941	172.7
[M+CH3COO]-	373.006591	204.9
[M+Na-2H]-	334.967406	167.2
[M]+	313.99219142	175.7
[M]-	313.99328858	175.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.