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]+ 185.09208 138.7
[M+Na]+ 207.07402 146.5
[M-H]- 183.07752 138.6
[M+NH4]+ 202.11862 156.9
[M+K]+ 223.04796 146.0
[M+H-H2O]+ 167.08206 131.9
[M+HCOO]- 229.08300 159.1
[M+CH3COO]- 243.09865 179.2
[M+Na-2H]- 205.05947 141.5
[M]+ 184.08425 140.8
[M]- 184.08535 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.