CID 27524

4-chloropyrazole

Structural Information

Molecular Formula
C3H3ClN2
SMILES
C1=C(C=NN1)Cl
InChI
InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey
BADSZRMNXWLUKO-UHFFFAOYSA-N
Compound name
4-chloro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2499
Patents

101.998474 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.00575 114.1
[M+Na]+ 124.98769 124.2
[M-H]- 100.99120 113.7
[M+NH4]+ 120.03230 136.3
[M+K]+ 140.96163 121.2
[M+H-H2O]+ 84.995734 108.4
[M+HCOO]- 146.99668 132.4
[M+CH3COO]- 161.01232 160.1
[M+Na-2H]- 122.97314 122.0
[M]+ 101.99793 113.2
[M]- 101.99902 113.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe