CID 176914

17257-07-7

Structural Information

Molecular Formula
C13H8S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C#C
InChI
InChI=1S/C13H8S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h2,6-9H,1H3
InChIKey
DZJGBWIIRBMCFS-UHFFFAOYSA-N
Compound name
2-ethynyl-5-(5-prop-1-ynylthiophen-2-yl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

228.00674 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01402 178.0
[M+Na]+ 250.99596 193.0
[M-H]- 226.99946 184.2
[M+NH4]+ 246.04056 193.7
[M+K]+ 266.96990 186.0
[M+H-H2O]+ 211.00400 164.6
[M+HCOO]- 273.00494 183.4
[M+CH3COO]- 287.02059 186.1
[M+Na-2H]- 248.98141 173.3
[M]+ 228.00619 173.4
[M]- 228.00729 173.4
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

patents stripe