CID 63276922

2-(5-amino-4-cyano-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C6H6N4O2
SMILES
C1=NN(C(=C1C#N)N)CC(=O)O
InChI
InChI=1S/C6H6N4O2/c7-1-4-2-9-10(6(4)8)3-5(11)12/h2H,3,8H2,(H,11,12)
InChIKey
NTZWEJVVSHMYJV-UHFFFAOYSA-N
Compound name
2-(5-amino-4-cyanopyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.04907 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.056346 132.5
[M+Na]+ 189.038288 142.4
[M-H]- 165.041794 131.7
[M+NH4]+ 184.082893 148.7
[M+K]+ 205.012228 140.9
[M+H-H2O]+ 149.046330 118.5
[M+HCOO]- 211.047271 150.8
[M+CH3COO]- 225.062921 189.7
[M+Na-2H]- 187.023736 135.7
[M]+ 166.04852142 126.2
[M]- 166.04961858 126.2
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.