CID 655114

842972-14-9

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC1CCC2=C(C1)C(=NN2)C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-5-2-3-7-6(4-5)8(9(12)13)11-10-7/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKey
TYDZWBIBMZLMSH-UHFFFAOYSA-N
Compound name
5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

25
Patents

180.08987 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 139.1
[M+Na]+ 203.07909 146.7
[M-H]- 179.08259 138.2
[M+NH4]+ 198.12369 158.0
[M+K]+ 219.05303 143.5
[M+H-H2O]+ 163.08713 132.8
[M+HCOO]- 225.08807 155.3
[M+CH3COO]- 239.10372 176.0
[M+Na-2H]- 201.06454 142.2
[M]+ 180.08932 135.3
[M]- 180.09042 135.3
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