CID 4120443

152389-25-8

Structural Information

Molecular Formula
C20H24S3
SMILES
CCCCC1=C(SC(=C1CCCC)C2=CC=CS2)C3=CC=CS3
InChI
InChI=1S/C20H24S3/c1-3-5-9-15-16(10-6-4-2)20(18-12-8-14-22-18)23-19(15)17-11-7-13-21-17/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKey
QTYUVJQQHLIDNI-UHFFFAOYSA-N
Compound name
3,4-dibutyl-2,5-dithiophen-2-ylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

360.104 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11128 186.1
[M+Na]+ 383.09322 198.2
[M-H]- 359.09672 197.1
[M+NH4]+ 378.13782 206.5
[M+K]+ 399.06716 191.0
[M+H-H2O]+ 343.10126 182.1
[M+HCOO]- 405.10220 198.5
[M+CH3COO]- 419.11785 198.3
[M+Na-2H]- 381.07867 179.2
[M]+ 360.10345 194.1
[M]- 360.10455 194.1
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