CID 133083243

1439937-07-1

Structural Information

Molecular Formula
C50H70Br2O2S4
SMILES
CCCCC(CC)CC1=C(SC(=C1)C2=C3C(=C(S2)C4=CC(=C(S4)Br)CC(CC)CCCC)C(=O)C5=C(SC(=C5C3=O)CC(CC)CCCC)CC(CC)CCCC)Br
InChI
InChI=1S/C50H70Br2O2S4/c1-9-17-21-31(13-5)25-35-29-39(56-49(35)51)47-43-44(48(58-47)40-30-36(50(52)57-40)26-32(14-6)22-18-10-2)46(54)42-38(28-34(16-8)24-20-12-4)55-37(41(42)45(43)53)27-33(15-7)23-19-11-3/h29-34H,9-28H2,1-8H3
InChIKey
LSIWBHNJIUBWQJ-UHFFFAOYSA-N
Compound name
1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.2625 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.26978 259.2
[M+Na]+ 1011.2517 266.6
[M-H]- 987.25522 269.1
[M+NH4]+ 1006.2963 266.7
[M+K]+ 1027.2257 250.7
[M+H-H2O]+ 971.25976 270.3
[M+HCOO]- 1033.2607 254.4
[M+CH3COO]- 1047.2764 292.6
[M+Na-2H]- 1009.2372 251.3
[M]+ 988.26195 300.3
[M]- 988.26305 300.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.