CID 135465507

2-[5-methyl-2-(3-nitro-2-pyridyl)pyrazol-3-yl]phenol

Structural Information

Molecular Formula
C15H12N4O3
SMILES
CC1=NN(C(=C1)C2=CC=CC=C2O)C3=C(C=CC=N3)[N+](=O)[O-]
InChI
InChI=1S/C15H12N4O3/c1-10-9-13(11-5-2-3-7-14(11)20)18(17-10)15-12(19(21)22)6-4-8-16-15/h2-9,20H,1H3
InChIKey
DQFOTZQHZKBSTK-UHFFFAOYSA-N
Compound name
2-[5-methyl-2-(3-nitropyridin-2-yl)pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.09094 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09822 165.3
[M+Na]+ 319.08016 173.5
[M-H]- 295.08366 171.2
[M+NH4]+ 314.12476 176.5
[M+K]+ 335.05410 164.4
[M+H-H2O]+ 279.08820 159.7
[M+HCOO]- 341.08914 187.0
[M+CH3COO]- 355.10479 194.6
[M+Na-2H]- 317.06561 171.4
[M]+ 296.09039 163.9
[M]- 296.09149 163.9
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

patents stripe