CID 19616895

1006440-80-7

Structural Information

Molecular Formula
C5H6ClN3O3
SMILES
C1=C(C(=NN1CCO)[N+](=O)[O-])Cl
InChI
InChI=1S/C5H6ClN3O3/c6-4-3-8(1-2-10)7-5(4)9(11)12/h3,10H,1-2H2
InChIKey
FCNMUYFVTXXSSL-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-nitropyrazol-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.00977 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.017046 135.0
[M+Na]+ 213.998988 144.3
[M-H]- 190.002494 135.1
[M+NH4]+ 209.043593 153.1
[M+K]+ 229.972928 137.6
[M+H-H2O]+ 174.007030 133.8
[M+HCOO]- 236.007971 154.1
[M+CH3COO]- 250.023621 171.4
[M+Na-2H]- 211.984436 142.0
[M]+ 191.00922142 135.6
[M]- 191.01031858 135.6
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.