CID 11126213

4-methoxybut-2-ynoic acid

Structural Information

Molecular Formula
C5H6O3
SMILES
COCC#CC(=O)O
InChI
InChI=1S/C5H6O3/c1-8-4-2-3-5(6)7/h4H2,1H3,(H,6,7)
InChIKey
ATFQGKWMZOYASB-UHFFFAOYSA-N
Compound name
4-methoxybut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

114.03169 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03897 119.9
[M+Na]+ 137.02091 129.7
[M-H]- 113.02441 118.9
[M+NH4]+ 132.06551 139.7
[M+K]+ 152.99485 129.0
[M+H-H2O]+ 97.028950 110.0
[M+HCOO]- 159.02989 137.2
[M+CH3COO]- 173.04554 174.2
[M+Na-2H]- 135.00636 125.3
[M]+ 114.03114 115.9
[M]- 114.03224 115.9
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