CID 164797

Thiophene, 2-phenyl-5-(1-propynyl)-

Structural Information

Molecular Formula
C13H10S
SMILES
CC#CC1=CC=C(S1)C2=CC=CC=C2
InChI
InChI=1S/C13H10S/c1-2-6-12-9-10-13(14-12)11-7-4-3-5-8-11/h3-5,7-10H,1H3
InChIKey
IIXLKPCNWKUVMO-UHFFFAOYSA-N
Compound name
2-phenyl-5-prop-1-ynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

198.05032 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05760 150.8
[M+Na]+ 221.03954 163.2
[M-H]- 197.04304 156.5
[M+NH4]+ 216.08414 170.5
[M+K]+ 237.01348 156.4
[M+H-H2O]+ 181.04758 139.0
[M+HCOO]- 243.04852 165.8
[M+CH3COO]- 257.06417 163.0
[M+Na-2H]- 219.02499 151.7
[M]+ 198.04977 147.0
[M]- 198.05087 147.0
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.