CID 60780147

1-(cyanomethyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H5N3O2
SMILES
C1=C(N(N=C1)CC#N)C(=O)O
InChI
InChI=1S/C6H5N3O2/c7-2-4-9-5(6(10)11)1-3-8-9/h1,3H,4H2,(H,10,11)
InChIKey
GTIJFHDCNGRNEJ-UHFFFAOYSA-N
Compound name
2-(cyanomethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

151.03818 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.04546 127.6
[M+Na]+ 174.02740 137.7
[M-H]- 150.03090 127.0
[M+NH4]+ 169.07200 144.8
[M+K]+ 190.00134 136.2
[M+H-H2O]+ 134.03544 113.8
[M+HCOO]- 196.03638 145.6
[M+CH3COO]- 210.05203 184.7
[M+Na-2H]- 172.01285 132.2
[M]+ 151.03763 122.7
[M]- 151.03873 122.7
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

patents stripe