CID 20769069

2-hydroxypent-4-ynoic acid

Structural Information

Molecular Formula
C5H6O3
SMILES
C#CCC(C(=O)O)O
InChI
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h1,4,6H,3H2,(H,7,8)
InChIKey
ZSZOFTSMZOGZGN-UHFFFAOYSA-N
Compound name
2-hydroxypent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

114.03169 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03897 122.3
[M+Na]+ 137.02091 131.3
[M-H]- 113.02441 119.9
[M+NH4]+ 132.06551 141.2
[M+K]+ 152.99485 130.2
[M+H-H2O]+ 97.028950 112.5
[M+HCOO]- 159.02989 137.2
[M+CH3COO]- 173.04554 173.9
[M+Na-2H]- 135.00636 125.8
[M]+ 114.03114 116.0
[M]- 114.03224 116.0
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