CID 68535

2-butynoic acid

Structural Information

Molecular Formula
C4H4O2
SMILES
CC#CC(=O)O
InChI
InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)
InChIKey
LUEHNHVFDCZTGL-UHFFFAOYSA-N
Compound name
but-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

5915
Patents

84.021126 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.028402 113.5
[M+Na]+ 107.01034 123.7
[M-H]- 83.013850 112.6
[M+NH4]+ 102.05495 134.4
[M+K]+ 122.98428 122.7
[M+H-H2O]+ 67.018386 103.9
[M+HCOO]- 129.01933 130.8
[M+CH3COO]- 143.03498 170.3
[M+Na-2H]- 104.99579 119.4
[M]+ 84.020577 107.9
[M]- 84.021675 107.9
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