CID 134812256

(e)-5-(hexa-3,5-dien-1-yn-1-yl)-5'-(prop-1-yn-1-yl)-2,2'-bithiophene

Structural Information

Molecular Formula
C17H12S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C#C/C=C/C=C
InChI
InChI=1S/C17H12S2/c1-3-5-6-7-9-15-11-13-17(19-15)16-12-10-14(18-16)8-4-2/h3,5-6,10-13H,1H2,2H3/b6-5+
InChIKey
FIYQLXXCXBAQCP-AATRIKPKSA-N
Compound name
2-[(3E)-hexa-3,5-dien-1-ynyl]-5-(5-prop-1-ynylthiophen-2-yl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.03806 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04534 192.4
[M+Na]+ 303.02728 206.8
[M-H]- 279.03078 198.2
[M+NH4]+ 298.07188 206.7
[M+K]+ 319.00122 198.2
[M+H-H2O]+ 263.03532 178.5
[M+HCOO]- 325.03626 197.1
[M+CH3COO]- 339.05191 199.3
[M+Na-2H]- 301.01273 186.0
[M]+ 280.03751 187.4
[M]- 280.03861 187.4
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.