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

7
Patents

151.03818 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.045456 127.6
[M+Na]+ 174.027398 137.7
[M-H]- 150.030904 127.0
[M+NH4]+ 169.072003 144.8
[M+K]+ 190.001338 136.2
[M+H-H2O]+ 134.035440 113.8
[M+HCOO]- 196.036381 145.6
[M+CH3COO]- 210.052031 184.7
[M+Na-2H]- 172.012846 132.2
[M]+ 151.03763142 122.7
[M]- 151.03872858 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