CID 389751

3,3'''-didodecyl-2,2':5',2'':5'',2'''-quaterthiophene

Structural Information

Molecular Formula
C40H58S4
SMILES
CCCCCCCCCCCCC1=C(SC=C1)C2=CC=C(S2)C3=CC=C(S3)C4=C(C=CS4)CCCCCCCCCCCC
InChI
InChI=1S/C40H58S4/c1-3-5-7-9-11-13-15-17-19-21-23-33-29-31-41-39(33)37-27-25-35(43-37)36-26-28-38(44-36)40-34(30-32-42-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3
InChIKey
DZUNDTRLGXGTGU-UHFFFAOYSA-N
Compound name
2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

205
Patents

666.34216 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.34944 261.0
[M+Na]+ 689.33138 268.9
[M-H]- 665.33488 272.0
[M+NH4]+ 684.37598 271.7
[M+K]+ 705.30532 257.7
[M+H-H2O]+ 649.33942 256.6
[M+HCOO]- 711.34036 266.5
[M+CH3COO]- 725.35601 263.4
[M+Na-2H]- 687.31683 248.1
[M]+ 666.34161 273.6
[M]- 666.34271 273.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe