CID 24728228

3-iodo-1h-indazole-6-carboxylic acid methyl ester

Structural Information

Molecular Formula
C9H7IN2O2
SMILES
COC(=O)C1=CC2=NNC(=C2C=C1)I
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)
InChIKey
VSXHXVGWOSYULI-UHFFFAOYSA-N
Compound name
methyl 3-iodo-2H-indazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

301.95523 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.96251 142.7
[M+Na]+ 324.94445 146.4
[M-H]- 300.94795 137.3
[M+NH4]+ 319.98905 157.1
[M+K]+ 340.91839 149.1
[M+H-H2O]+ 284.95249 132.6
[M+HCOO]- 346.95343 159.7
[M+CH3COO]- 360.96908 188.3
[M+Na-2H]- 322.92990 137.4
[M]+ 301.95468 142.4
[M]- 301.95578 142.4
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