CID 51341874

1226782-13-3

Structural Information

Molecular Formula

SMILES

CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)Br)OCC(CC)CCCC)Br

InChI

InChI=1S/C26H36Br2O2S2/c1-5-9-11-17(7-3)15-29-23-19-13-21(27)32-26(19)24(20-14-22(28)31-25(20)23)30-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3

InChIKey

HMHJSVWOWIHEIP-UHFFFAOYSA-N

Compound name

2,6-dibromo-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 25
Patents: 602.05237 Da
Monoisotopic Mass: 12.2
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]+	603.05965	200.7
[M+Na]+	625.04159	211.9
[M-H]-	601.04509	208.8
[M+NH4]+	620.08619	216.7
[M+K]+	641.01553	195.4
[M+H-H2O]+	585.04963	209.4
[M+HCOO]-	647.05057	207.1
[M+CH3COO]-	661.06622	246.8
[M+Na-2H]-	623.02704	199.0
[M]+	602.05182	244.9
[M]-	602.05292	244.9

Literature stripe

Patent stripe