CID 97617973

2-{[1-(propan-2-yl)-1h-pyrazol-4-yl]oxy}acetic acid hydrochloride

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CC(C)N1C=C(C=N1)OCC(=O)O
InChI
InChI=1S/C8H12N2O3/c1-6(2)10-4-7(3-9-10)13-5-8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKey
YRNTUBSFIVQVDR-UHFFFAOYSA-N
Compound name
2-(1-propan-2-ylpyrazol-4-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 138.7
[M+Na]+ 207.074018 146.5
[M-H]- 183.077524 138.6
[M+NH4]+ 202.118623 156.9
[M+K]+ 223.047958 146.0
[M+H-H2O]+ 167.082060 131.9
[M+HCOO]- 229.083001 159.1
[M+CH3COO]- 243.098651 179.2
[M+Na-2H]- 205.059466 141.5
[M]+ 184.08425142 140.8
[M]- 184.08534858 140.8
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.