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]+ 167.05635 132.5
[M+Na]+ 189.03829 142.4
[M-H]- 165.04179 131.7
[M+NH4]+ 184.08289 148.7
[M+K]+ 205.01223 140.9
[M+H-H2O]+ 149.04633 118.5
[M+HCOO]- 211.04727 150.8
[M+CH3COO]- 225.06292 189.7
[M+Na-2H]- 187.02374 135.7
[M]+ 166.04852 126.2
[M]- 166.04962 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.