CID 203734

1-benzyl-5-(3-chloropropoxy)-3-methylpyrazole

Structural Information

Molecular Formula
C14H17ClN2O
SMILES
CC1=NN(C(=C1)OCCCCl)CC2=CC=CC=C2
InChI
InChI=1S/C14H17ClN2O/c1-12-10-14(18-9-5-8-15)17(16-12)11-13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3
InChIKey
UTTUDDGSNFRBEK-UHFFFAOYSA-N
Compound name
1-benzyl-5-(3-chloropropoxy)-3-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.10294 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11022 160.0
[M+Na]+ 287.09216 169.0
[M-H]- 263.09566 163.7
[M+NH4]+ 282.13676 176.7
[M+K]+ 303.06610 163.7
[M+H-H2O]+ 247.10020 151.5
[M+HCOO]- 309.10114 177.9
[M+CH3COO]- 323.11679 195.3
[M+Na-2H]- 285.07761 163.3
[M]+ 264.10239 164.8
[M]- 264.10349 164.8
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.