CID 15956823

Schembl6448483

Structural Information

Molecular Formula
C16H13N3O3
SMILES
COC1=CC=CC=C1C2=CC=NN2C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O3/c1-22-16-9-5-2-6-12(16)13-10-11-17-18(13)14-7-3-4-8-15(14)19(20)21/h2-11H,1H3
InChIKey
GDSWKLDPYHBYIA-UHFFFAOYSA-N
Compound name
5-(2-methoxyphenyl)-1-(2-nitrophenyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

295.0957 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.10298 166.1
[M+Na]+ 318.08492 173.5
[M-H]- 294.08842 174.0
[M+NH4]+ 313.12952 179.1
[M+K]+ 334.05886 165.2
[M+H-H2O]+ 278.09296 160.6
[M+HCOO]- 340.09390 190.3
[M+CH3COO]- 354.10955 196.2
[M+Na-2H]- 316.07037 172.4
[M]+ 295.09515 166.0
[M]- 295.09625 166.0
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