CID 11804955

3-(thiophen-2-yl)prop-2-ynoic acid

Structural Information

Molecular Formula
C7H4O2S
SMILES
C1=CSC(=C1)C#CC(=O)O
InChI
InChI=1S/C7H4O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,(H,8,9)
InChIKey
XOLCGOHVBZMILJ-UHFFFAOYSA-N
Compound name
3-thiophen-2-ylprop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

151.9932 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.00048 137.9
[M+Na]+ 174.98242 149.2
[M-H]- 150.98592 140.1
[M+NH4]+ 170.02702 158.4
[M+K]+ 190.95636 145.5
[M+H-H2O]+ 134.99046 127.1
[M+HCOO]- 196.99140 151.4
[M+CH3COO]- 211.00705 177.2
[M+Na-2H]- 172.96787 138.8
[M]+ 151.99265 133.7
[M]- 151.99375 133.7
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