CID 145874844

2113470-18-9

Structural Information

Molecular Formula
C15H16N2O2
SMILES
COC(=O)C1CCC2=C(C1)N(N=C2)C3=CC=CC=C3
InChI
InChI=1S/C15H16N2O2/c1-19-15(18)11-7-8-12-10-16-17(14(12)9-11)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3
InChIKey
HGEQBNMSCMNYLS-UHFFFAOYSA-N
Compound name
methyl 1-phenyl-4,5,6,7-tetrahydroindazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1212 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.128476 158.7
[M+Na]+ 279.110418 165.8
[M-H]- 255.113924 163.3
[M+NH4]+ 274.155023 175.4
[M+K]+ 295.084358 162.2
[M+H-H2O]+ 239.118460 149.9
[M+HCOO]- 301.119401 177.4
[M+CH3COO]- 315.135051 170.1
[M+Na-2H]- 277.095866 161.8
[M]+ 256.12065142 157.9
[M]- 256.12174858 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.