CID 850411

2-methyl-4,5,6,7-tetrahydro-2h-indazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CN1C(=C2CCCCC2=N1)C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5H2,1H3,(H,12,13)
InChIKey
JPFHYMMFZMXFMY-UHFFFAOYSA-N
Compound name
2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

41
Patents

180.08987 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 138.3
[M+Na]+ 203.07909 146.4
[M-H]- 179.08259 138.8
[M+NH4]+ 198.12369 158.0
[M+K]+ 219.05303 144.1
[M+H-H2O]+ 163.08713 131.8
[M+HCOO]- 225.08807 156.1
[M+CH3COO]- 239.10372 178.5
[M+Na-2H]- 201.06454 142.0
[M]+ 180.08932 136.4
[M]- 180.09042 136.4
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