CID 3013454

Schembl5561074

Structural Information

Molecular Formula
C14H16Cl2N2O2
SMILES
CCC1=C(N(N=C1CO)CC)OC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C14H16Cl2N2O2/c1-3-12-13(8-19)17-18(4-2)14(12)20-11-6-9(15)5-10(16)7-11/h5-7,19H,3-4,8H2,1-2H3
InChIKey
IPKFAFBOGLURAH-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenoxy)-1,4-diethylpyrazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

314.05887 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06615 168.7
[M+Na]+ 337.04809 180.1
[M-H]- 313.05159 171.5
[M+NH4]+ 332.09269 183.9
[M+K]+ 353.02203 173.4
[M+H-H2O]+ 297.05613 161.6
[M+HCOO]- 359.05707 180.1
[M+CH3COO]- 373.07272 202.6
[M+Na-2H]- 335.03354 168.7
[M]+ 314.05832 175.2
[M]- 314.05942 175.2
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.