CID 14454665

4-[5-(5-methyl-2-thienyl)-2-thienyl]but-3-yn-1-ol

Structural Information

Molecular Formula
C13H12OS2
SMILES
CC1=CC=C(S1)C2=CC=C(S2)C#CCCO
InChI
InChI=1S/C13H12OS2/c1-10-5-7-12(15-10)13-8-6-11(16-13)4-2-3-9-14/h5-8,14H,3,9H2,1H3
InChIKey
ADQMFRWVCORNJP-UHFFFAOYSA-N
Compound name
4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.03296 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04024 167.1
[M+Na]+ 271.02218 181.3
[M-H]- 247.02568 172.9
[M+NH4]+ 266.06678 187.0
[M+K]+ 286.99612 174.5
[M+H-H2O]+ 231.03022 156.5
[M+HCOO]- 293.03116 177.9
[M+CH3COO]- 307.04681 178.7
[M+Na-2H]- 269.00763 163.6
[M]+ 248.03241 166.7
[M]- 248.03351 166.7
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.