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

literature stripe

Patent stripe

patents stripe