CID 185369

94742-70-8

Structural Information

Molecular Formula
C14H10S
SMILES
C=CC#CC1=CC=C(S1)C2=CC=CC=C2
InChI
InChI=1S/C14H10S/c1-2-3-9-13-10-11-14(15-13)12-7-5-4-6-8-12/h2,4-8,10-11H,1H2
InChIKey
LVKMXHBIBXDYCD-UHFFFAOYSA-N
Compound name
2-but-3-en-1-ynyl-5-phenylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.05032 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05760 155.5
[M+Na]+ 233.03954 167.9
[M-H]- 209.04304 161.1
[M+NH4]+ 228.08414 174.9
[M+K]+ 249.01348 160.3
[M+H-H2O]+ 193.04758 143.6
[M+HCOO]- 255.04852 170.4
[M+CH3COO]- 269.06417 167.3
[M+Na-2H]- 231.02499 155.8
[M]+ 210.04977 151.4
[M]- 210.05087 151.4
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

No patent data available for this compound.