CID 12491542

Methyl 4,5,6,7-tetrahydro-1h-indazole-3-carboxylate

Structural Information

Molecular Formula
C9H12N2O2
SMILES
COC(=O)C1=NNC2=C1CCCC2
InChI
InChI=1S/C9H12N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
InChIKey
FCGHXNFPSZTBIQ-UHFFFAOYSA-N
Compound name
methyl 4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
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 138.7
[M+Na]+ 203.07909 145.9
[M-H]- 179.08259 138.8
[M+NH4]+ 198.12369 158.1
[M+K]+ 219.05303 143.6
[M+H-H2O]+ 163.08713 131.9
[M+HCOO]- 225.08807 156.5
[M+CH3COO]- 239.10372 176.7
[M+Na-2H]- 201.06454 143.0
[M]+ 180.08932 136.3
[M]- 180.09042 136.3
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