CID 5288672

4-{4-[4-(3-aminopropoxy)phenyl]-1h-pyrazol-5-yl}-6-chlorobenzene-1,3-diol

Structural Information

Molecular Formula
C18H18ClN3O3
SMILES
C1=CC(=CC=C1C2=C(NN=C2)C3=CC(=C(C=C3O)O)Cl)OCCCN
InChI
InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)
InChIKey
XDDGJOIYZAMLBW-UHFFFAOYSA-N
Compound name
4-[4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

359.10367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11095 182.2
[M+Na]+ 382.09289 190.9
[M-H]- 358.09639 185.9
[M+NH4]+ 377.13749 192.6
[M+K]+ 398.06683 182.9
[M+H-H2O]+ 342.10093 173.6
[M+HCOO]- 404.10187 196.6
[M+CH3COO]- 418.11752 191.5
[M+Na-2H]- 380.07834 182.3
[M]+ 359.10312 183.3
[M]- 359.10422 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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