CID 137952220

5-chloro-1-(2-hydroxyethyl)-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C6H6ClN3O
SMILES
C1=NN(C(=C1C#N)Cl)CCO
InChI
InChI=1S/C6H6ClN3O/c7-6-5(3-8)4-9-10(6)1-2-11/h4,11H,1-2H2
InChIKey
LEUGJKVKCVOEIE-UHFFFAOYSA-N
Compound name
5-chloro-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.01994 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.027216 130.1
[M+Na]+ 194.009158 142.0
[M-H]- 170.012664 129.6
[M+NH4]+ 189.053763 147.9
[M+K]+ 209.983098 138.2
[M+H-H2O]+ 154.017200 117.2
[M+HCOO]- 216.018141 144.5
[M+CH3COO]- 230.033791 187.4
[M+Na-2H]- 191.994606 134.8
[M]+ 171.01939142 127.0
[M]- 171.02048858 127.0
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.