CID 14162534

2-(hexa-3e,5-dien-1-yn-1-yl)-5-(prop-1-yn-1-yl)thiophene

Structural Information

Molecular Formula
C13H10S
SMILES
CC#CC1=CC=C(S1)C#C/C=C/C=C
InChI
InChI=1S/C13H10S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,5-6,10-11H,1H2,2H3/b6-5+
InChIKey
BTXGXNRHWLHJBS-AATRIKPKSA-N
Compound name
2-[(3E)-hexa-3,5-dien-1-ynyl]-5-prop-1-ynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

198.05032 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05760 165.2
[M+Na]+ 221.03954 177.2
[M-H]- 197.04304 168.7
[M+NH4]+ 216.08414 180.1
[M+K]+ 237.01348 170.7
[M+H-H2O]+ 181.04758 151.5
[M+HCOO]- 243.04852 172.2
[M+CH3COO]- 257.06417 208.1
[M+Na-2H]- 219.02499 162.7
[M]+ 198.04977 158.3
[M]- 198.05087 158.3
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.