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

literature stripe

Patent stripe

patents stripe