CID 12689298

Methyl 5-bromo-1h-indazole-3-carboxylate

Structural Information

Molecular Formula
C9H7BrN2O2
SMILES
COC(=O)C1=NNC2=C1C=C(C=C2)Br
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
InChIKey
WVNKCZKRGOOMNU-UHFFFAOYSA-N
Compound name
methyl 5-bromo-1H-indazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

253.96909 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.976366 144.5
[M+Na]+ 276.958308 158.5
[M-H]- 252.961814 148.9
[M+NH4]+ 272.002913 165.2
[M+K]+ 292.932248 147.2
[M+H-H2O]+ 236.966350 144.3
[M+HCOO]- 298.967291 164.4
[M+CH3COO]- 312.982941 187.1
[M+Na-2H]- 274.943756 152.1
[M]+ 253.96854142 165.3
[M]- 253.96963858 165.3
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