CID 199977

5372-11-2

Structural Information

Molecular Formula
C12H13ClN2O
SMILES
CC1=NN(C(=C1)OCCCl)C2=CC=CC=C2
InChI
InChI=1S/C12H13ClN2O/c1-10-9-12(16-8-7-13)15(14-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKey
XKNAUWCCPDILRI-UHFFFAOYSA-N
Compound name
5-(2-chloroethoxy)-3-methyl-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07164 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.078916 150.7
[M+Na]+ 259.060858 160.7
[M-H]- 235.064364 154.8
[M+NH4]+ 254.105463 168.6
[M+K]+ 275.034798 155.9
[M+H-H2O]+ 219.068900 142.7
[M+HCOO]- 281.069841 169.3
[M+CH3COO]- 295.085491 189.3
[M+Na-2H]- 257.046306 155.1
[M]+ 236.07109142 154.9
[M]- 236.07218858 154.9
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.