CID 4346474

5-methoxy-2-(5-methyl-4-(4-nitrophenoxy)-1h-pyrazol-3-yl)phenol

Structural Information

Molecular Formula
C17H15N3O5
SMILES
CC1=C(C(=NN1)C2=C(C=C(C=C2)OC)O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O5/c1-10-17(25-12-5-3-11(4-6-12)20(22)23)16(19-18-10)14-8-7-13(24-2)9-15(14)21/h3-9,21H,1-2H3,(H,18,19)
InChIKey
FQZCCQQSOGNUOY-UHFFFAOYSA-N
Compound name
5-methoxy-2-[5-methyl-4-(4-nitrophenoxy)-1H-pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

341.10117 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10845 176.0
[M+Na]+ 364.09039 183.2
[M-H]- 340.09389 182.0
[M+NH4]+ 359.13499 186.1
[M+K]+ 380.06433 174.5
[M+H-H2O]+ 324.09843 171.0
[M+HCOO]- 386.09937 197.2
[M+CH3COO]- 400.11502 200.7
[M+Na-2H]- 362.07584 180.3
[M]+ 341.10062 176.1
[M]- 341.10172 176.1
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

patents stripe