CID 57685857

1-methyl-5-nitro-1h-indazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H7N3O4
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C(=O)O
InChI
InChI=1S/C9H7N3O4/c1-11-7-3-2-5(12(15)16)4-6(7)8(10-11)9(13)14/h2-4H,1H3,(H,13,14)
InChIKey
LTGCETNXDDEADX-UHFFFAOYSA-N
Compound name
1-methyl-5-nitroindazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

221.04366 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05094 141.3
[M+Na]+ 244.03288 151.4
[M-H]- 220.03638 143.5
[M+NH4]+ 239.07748 158.6
[M+K]+ 260.00682 144.9
[M+H-H2O]+ 204.04092 139.3
[M+HCOO]- 266.04186 164.5
[M+CH3COO]- 280.05751 179.8
[M+Na-2H]- 242.01833 149.5
[M]+ 221.04311 142.5
[M]- 221.04421 142.5
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