CID 67230358

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

Structural Information

Molecular Formula
C9H7BrN2O2
SMILES
CN1C2=C(C=C(C=C2)Br)C(=N1)C(=O)O
InChI
InChI=1S/C9H7BrN2O2/c1-12-7-3-2-5(10)4-6(7)8(11-12)9(13)14/h2-4H,1H3,(H,13,14)
InChIKey
PRXFQVZMBVERDQ-UHFFFAOYSA-N
Compound name
5-bromo-1-methylindazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

253.96909 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.97637 144.0
[M+Na]+ 276.95831 158.7
[M-H]- 252.96181 148.7
[M+NH4]+ 272.00291 164.8
[M+K]+ 292.93225 147.4
[M+H-H2O]+ 236.96635 143.9
[M+HCOO]- 298.96729 163.8
[M+CH3COO]- 312.98294 188.9
[M+Na-2H]- 274.94376 151.0
[M]+ 253.96854 165.2
[M]- 253.96964 165.2
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