CID 100448

Thiophene a

Structural Information

Molecular Formula
C13H8S
SMILES
CC#CC1=CC=C(S1)C#CC#CC=C
InChI
InChI=1S/C13H8S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,10-11H,1H2,2H3
InChIKey
CHXZRHMQQRUVHF-UHFFFAOYSA-N
Compound name
2-hex-5-en-1,3-diynyl-5-prop-1-ynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

606
Patents

196.03467 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04195 173.7
[M+Na]+ 219.02389 183.7
[M-H]- 195.02739 178.0
[M+NH4]+ 214.06849 182.9
[M+K]+ 234.99783 178.4
[M+H-H2O]+ 179.03193 161.9
[M+HCOO]- 241.03287 175.6
[M+CH3COO]- 255.04852 227.9
[M+Na-2H]- 217.00934 170.0
[M]+ 196.03412 166.8
[M]- 196.03522 166.8
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