CID 9799979

Dtxsid9047253

Structural Information

Molecular Formula
C23H29N3O2
SMILES
CCC1=NN(C2=C1C=CC(=C2)C3(CCC(CC3)C(=O)O)C#N)C4CCCCC4
InChI
InChI=1S/C23H29N3O2/c1-2-20-19-9-8-17(23(15-24)12-10-16(11-13-23)22(27)28)14-21(19)26(25-20)18-6-4-3-5-7-18/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,27,28)
InChIKey
PRUGWHGQBHEDAX-UHFFFAOYSA-N
Compound name
4-cyano-4-(1-cyclohexyl-3-ethylindazol-6-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

379.22598 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.233256 193.7
[M+Na]+ 402.215198 201.2
[M-H]- 378.218704 197.1
[M+NH4]+ 397.259803 204.7
[M+K]+ 418.189138 190.9
[M+H-H2O]+ 362.223240 177.3
[M+HCOO]- 424.224181 202.3
[M+CH3COO]- 438.239831 199.7
[M+Na-2H]- 400.200646 191.1
[M]+ 379.22543142 183.3
[M]- 379.22652858 183.3
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

patents stripe