CID 135429322

Schembl6450814

Structural Information

Molecular Formula
C15H12N4O4
SMILES
COC1=CC(=C(C=C1)O)C2=NN(C=C2)C3=C(C=CC=N3)[N+](=O)[O-]
InChI
InChI=1S/C15H12N4O4/c1-23-10-4-5-14(20)11(9-10)12-6-8-18(17-12)15-13(19(21)22)3-2-7-16-15/h2-9,20H,1H3
InChIKey
OMNFGBZEFQJPRR-UHFFFAOYSA-N
Compound name
4-methoxy-2-[1-(3-nitropyridin-2-yl)pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

312.08585 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09313 168.0
[M+Na]+ 335.07507 175.9
[M-H]- 311.07857 174.0
[M+NH4]+ 330.11967 178.4
[M+K]+ 351.04901 167.4
[M+H-H2O]+ 295.08311 162.2
[M+HCOO]- 357.08405 189.8
[M+CH3COO]- 371.09970 196.7
[M+Na-2H]- 333.06052 174.3
[M]+ 312.08530 167.9
[M]- 312.08640 167.9
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