CID 3717462

1h-pyrazol-1-ylacetic acid

Structural Information

Molecular Formula
C5H6N2O2
SMILES
C1=CN(N=C1)CC(=O)O
InChI
InChI=1S/C5H6N2O2/c8-5(9)4-7-3-1-2-6-7/h1-3H,4H2,(H,8,9)
InChIKey
LOSKNFQZTWYZHI-UHFFFAOYSA-N
Compound name
2-pyrazol-1-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

546
Patents

126.04293 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.05021 122.4
[M+Na]+ 149.03215 131.0
[M-H]- 125.03565 122.3
[M+NH4]+ 144.07675 142.8
[M+K]+ 165.00609 130.2
[M+H-H2O]+ 109.04019 115.9
[M+HCOO]- 171.04113 144.6
[M+CH3COO]- 185.05678 166.0
[M+Na-2H]- 147.01760 128.6
[M]+ 126.04238 122.2
[M]- 126.04348 122.2
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