CID 199976

1-benzyl-5-(2-chloroethoxy)-3-methylpyrazole

Structural Information

Molecular Formula
C13H15ClN2O
SMILES
CC1=NN(C(=C1)OCCCl)CC2=CC=CC=C2
InChI
InChI=1S/C13H15ClN2O/c1-11-9-13(17-8-7-14)16(15-11)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKey
WYXRAKZFVVLFRK-UHFFFAOYSA-N
Compound name
1-benzyl-5-(2-chloroethoxy)-3-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0873 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09458 155.3
[M+Na]+ 273.07652 164.8
[M-H]- 249.08002 159.2
[M+NH4]+ 268.12112 172.6
[M+K]+ 289.05046 159.8
[M+H-H2O]+ 233.08456 147.1
[M+HCOO]- 295.08550 173.6
[M+CH3COO]- 309.10115 192.3
[M+Na-2H]- 271.06197 159.2
[M]+ 250.08675 159.9
[M]- 250.08785 159.9
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.