CID 58261078

1,3-dibromo-5-(2-ethylhexyl)-4h-thieno[3,4-c]pyrrole-4,6(5h)-dione

Structural Information

Molecular Formula

C₁₄H₁₇Br₂NO₂S

SMILES

CCCCC(CC)CN1C(=O)C2=C(SC(=C2C1=O)Br)Br

InChI

InChI=1S/C14H17Br2NO2S/c1-3-5-6-8(4-2)7-17-13(18)9-10(14(17)19)12(16)20-11(9)15/h8H,3-7H2,1-2H3

InChIKey

AOZLCBYWDXFKCJ-UHFFFAOYSA-N

Compound name

1,3-dibromo-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 420.9347 Da
Monoisotopic Mass: 5.8
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]+	421.941976	165.2
[M+Na]+	443.923918	178.2
[M-H]-	419.927424	172.5
[M+NH4]+	438.968523	184.7
[M+K]+	459.897858	162.2
[M+H-H2O]+	403.931960	174.1
[M+HCOO]-	465.932901	175.8
[M+CH3COO]-	479.948551	221.1
[M+Na-2H]-	441.909366	164.8
[M]+	420.93415142	203.7
[M]-	420.93524858	203.7

Literature stripe

literature stripe

Patent stripe

patents stripe