CID 359297

4-hydroxybut-2-ynoic acid

Structural Information

Molecular Formula
C4H4O3
SMILES
C(C#CC(=O)O)O
InChI
InChI=1S/C4H4O3/c5-3-1-2-4(6)7/h5H,3H2,(H,6,7)
InChIKey
QVYMWMSAXULCMW-UHFFFAOYSA-N
Compound name
4-hydroxybut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

122
Patents

100.016045 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.02332 117.9
[M+Na]+ 123.00526 127.7
[M-H]- 99.008769 115.7
[M+NH4]+ 118.04987 137.5
[M+K]+ 138.97920 126.4
[M+H-H2O]+ 83.013305 108.3
[M+HCOO]- 145.01425 134.0
[M+CH3COO]- 159.02990 169.2
[M+Na-2H]- 120.99071 123.1
[M]+ 100.01550 111.8
[M]- 100.01659 111.8
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