CID 135465518

Schembl6448711

Structural Information

Molecular Formula
C14H10N4O3
SMILES
C1=CC=C(C(=C1)C2=NN(C=C2)C3=C(C=CC=N3)[N+](=O)[O-])O
InChI
InChI=1S/C14H10N4O3/c19-13-6-2-1-4-10(13)11-7-9-17(16-11)14-12(18(20)21)5-3-8-15-14/h1-9,19H
InChIKey
KEANLXZGUHKLJR-UHFFFAOYSA-N
Compound name
2-[1-(3-nitropyridin-2-yl)pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

282.0753 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08258 160.1
[M+Na]+ 305.06452 167.9
[M-H]- 281.06802 165.8
[M+NH4]+ 300.10912 171.6
[M+K]+ 321.03846 159.0
[M+H-H2O]+ 265.07256 154.5
[M+HCOO]- 327.07350 182.2
[M+CH3COO]- 341.08915 190.5
[M+Na-2H]- 303.04997 167.4
[M]+ 282.07475 158.0
[M]- 282.07585 158.0
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