CID 3056610

Brn 5523818

Structural Information

Molecular Formula
C12H11NOS
SMILES
C#CCC(CC#C)(C1=CSC=C1)C(=O)N
InChI
InChI=1S/C12H11NOS/c1-3-6-12(7-4-2,11(13)14)10-5-8-15-9-10/h1-2,5,8-9H,6-7H2,(H2,13,14)
InChIKey
JCHXASITRRNEAH-UHFFFAOYSA-N
Compound name
2-prop-2-ynyl-2-thiophen-3-ylpent-4-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.05614 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.06342 175.1
[M+Na]+ 240.04536 185.1
[M-H]- 216.04886 177.7
[M+NH4]+ 235.08996 188.3
[M+K]+ 256.01930 180.4
[M+H-H2O]+ 200.05340 160.8
[M+HCOO]- 262.05434 180.4
[M+CH3COO]- 276.06999 212.2
[M+Na-2H]- 238.03081 172.0
[M]+ 217.05559 167.0
[M]- 217.05669 167.0
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.