CID 91623944

4-ethynylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H4O2S
SMILES
C#CC1=CSC(=C1)C(=O)O
InChI
InChI=1S/C7H4O2S/c1-2-5-3-6(7(8)9)10-4-5/h1,3-4H,(H,8,9)
InChIKey
DWUZKPVSZDTHMZ-UHFFFAOYSA-N
Compound name
4-ethynylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

151.9932 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.00048 136.3
[M+Na]+ 174.98242 148.2
[M-H]- 150.98592 138.8
[M+NH4]+ 170.02702 157.0
[M+K]+ 190.95636 144.6
[M+H-H2O]+ 134.99046 125.8
[M+HCOO]- 196.99140 149.8
[M+CH3COO]- 211.00705 179.4
[M+Na-2H]- 172.96787 136.7
[M]+ 151.99265 132.7
[M]- 151.99375 132.7
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.