CID 18057

4-nitro-1h-indazole

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1=CC2=C(C=NN2)C(=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)
InChIKey
WBTVZVUYPVQEIF-UHFFFAOYSA-N
Compound name
4-nitro-1H-indazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

2122
Patents

163.03818 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 126.9
[M+Na]+ 186.027398 136.5
[M-H]- 162.030904 128.5
[M+NH4]+ 181.072003 146.3
[M+K]+ 202.001338 129.5
[M+H-H2O]+ 146.035440 124.8
[M+HCOO]- 208.036381 151.3
[M+CH3COO]- 222.052031 167.6
[M+Na-2H]- 184.012846 138.2
[M]+ 163.03763142 125.3
[M]- 163.03872858 125.3
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