CID 3504954

4-nitro-2-(1h-pyrazol-3-yl)phenol

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C2=CC=NN2)O
InChI
InChI=1S/C9H7N3O3/c13-9-2-1-6(12(14)15)5-7(9)8-3-4-10-11-8/h1-5,13H,(H,10,11)
InChIKey
NPTPVROZEGBZIS-UHFFFAOYSA-N
Compound name
4-nitro-2-(1H-pyrazol-5-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

205.04874 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.056016 139.1
[M+Na]+ 228.037958 147.0
[M-H]- 204.041464 141.6
[M+NH4]+ 223.082563 154.9
[M+K]+ 244.011898 139.3
[M+H-H2O]+ 188.046000 136.2
[M+HCOO]- 250.046941 161.7
[M+CH3COO]- 264.062591 172.6
[M+Na-2H]- 226.023406 146.9
[M]+ 205.04819142 135.3
[M]- 205.04928858 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe