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]+ 172.02722 130.1
[M+Na]+ 194.00916 142.0
[M-H]- 170.01266 129.6
[M+NH4]+ 189.05376 147.9
[M+K]+ 209.98310 138.2
[M+H-H2O]+ 154.01720 117.2
[M+HCOO]- 216.01814 144.5
[M+CH3COO]- 230.03379 187.4
[M+Na-2H]- 191.99461 134.8
[M]+ 171.01939 127.0
[M]- 171.02049 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.