CID 56773842

3-iodo-1-methyl-5-nitro-1h-indazole

Structural Information

Molecular Formula
C8H6IN3O2
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)I
InChI
InChI=1S/C8H6IN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)8(9)10-11/h2-4H,1H3
InChIKey
PWYBPNMCKJCWAW-UHFFFAOYSA-N
Compound name
3-iodo-1-methyl-5-nitroindazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

302.95047 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.95775 144.3
[M+Na]+ 325.93969 148.2
[M-H]- 301.94319 140.7
[M+NH4]+ 320.98429 158.7
[M+K]+ 341.91363 147.5
[M+H-H2O]+ 285.94773 138.3
[M+HCOO]- 347.94867 164.3
[M+CH3COO]- 361.96432 187.1
[M+Na-2H]- 323.92514 141.8
[M]+ 302.94992 143.0
[M]- 302.95102 143.0
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