CID 177798297

2582135-83-7

Structural Information

Molecular Formula
C11H12N2O3
SMILES
C1CCOC(C1)N2C=C(C=N2)C#CC(=O)O
InChI
InChI=1S/C11H12N2O3/c14-11(15)5-4-9-7-12-13(8-9)10-3-1-2-6-16-10/h7-8,10H,1-3,6H2,(H,14,15)
InChIKey
XOVYHFBCHQAOAE-UHFFFAOYSA-N
Compound name
3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.0848 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.092076 145.6
[M+Na]+ 243.074018 153.6
[M-H]- 219.077524 145.7
[M+NH4]+ 238.118623 158.4
[M+K]+ 259.047958 150.0
[M+H-H2O]+ 203.082060 131.1
[M+HCOO]- 265.083001 156.8
[M+CH3COO]- 279.098651 189.3
[M+Na-2H]- 241.059466 147.2
[M]+ 220.08425142 137.0
[M]- 220.08534858 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.