CID 135465489

Schembl6448349

Structural Information

Molecular Formula
C16H13N3O3
SMILES
CC1=NN(C(=C1)C2=CC=CC=C2O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O3/c1-11-10-15(12-6-2-5-9-16(12)20)18(17-11)13-7-3-4-8-14(13)19(21)22/h2-10,20H,1H3
InChIKey
BJHVHIPPVVDSSO-UHFFFAOYSA-N
Compound name
2-[5-methyl-2-(2-nitrophenyl)pyrazol-3-yl]phenol
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 165.9
[M+Na]+ 318.08492 173.7
[M-H]- 294.08842 172.9
[M+NH4]+ 313.12952 178.5
[M+K]+ 334.05886 164.6
[M+H-H2O]+ 278.09296 161.0
[M+HCOO]- 340.09390 188.6
[M+CH3COO]- 354.10955 194.7
[M+Na-2H]- 316.07037 171.2
[M]+ 295.09515 164.4
[M]- 295.09625 164.4
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