CID 12141630

132814-91-6

Structural Information

Molecular Formula
C28H34S4
SMILES
CCCCCCC1=C(SC=C1)C2=CC=C(S2)C3=CC=C(S3)C4=C(C=CS4)CCCCCC
InChI
InChI=1S/C28H34S4/c1-3-5-7-9-11-21-17-19-29-27(21)25-15-13-23(31-25)24-14-16-26(32-24)28-22(18-20-30-28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKey
MLDVGCCQHBDHDR-UHFFFAOYSA-N
Compound name
2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

197
Patents

498.15433 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.16161 221.8
[M+Na]+ 521.14355 235.0
[M-H]- 497.14705 235.2
[M+NH4]+ 516.18815 238.8
[M+K]+ 537.11749 225.8
[M+H-H2O]+ 481.15159 219.2
[M+HCOO]- 543.15253 230.6
[M+CH3COO]- 557.16818 231.7
[M+Na-2H]- 519.12900 212.4
[M]+ 498.15378 231.5
[M]- 498.15488 231.5
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