CID 19068894

4-(2-chloroethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5H7ClN2
SMILES
C1=C(C=NN1)CCCl
InChI
InChI=1S/C5H7ClN2/c6-2-1-5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8)
InChIKey
KBGYVEMTQPFYBN-UHFFFAOYSA-N
Compound name
4-(2-chloroethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

130.02977 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.03705 123.3
[M+Na]+ 153.01899 132.6
[M-H]- 129.02249 122.6
[M+NH4]+ 148.06359 144.5
[M+K]+ 168.99293 129.1
[M+H-H2O]+ 113.02703 117.2
[M+HCOO]- 175.02797 141.0
[M+CH3COO]- 189.04362 166.1
[M+Na-2H]- 151.00444 130.1
[M]+ 130.02922 123.1
[M]- 130.03032 123.2
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

patents stripe