CID 30396

Itf 635

Structural Information

Molecular Formula
C26H33N3O3
SMILES
CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCCCN4CCCCC4
InChI
InChI=1S/C26H33N3O3/c1-2-3-19-32-26(30)21-12-14-22(15-13-21)29-24-11-6-5-10-23(24)25(27-29)31-20-9-18-28-16-7-4-8-17-28/h5-6,10-15H,2-4,7-9,16-20H2,1H3
InChIKey
PIJRBHVNTJYRMN-UHFFFAOYSA-N
Compound name
butyl 4-[3-(3-piperidin-1-ylpropoxy)indazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.2522 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.25948 209.2
[M+Na]+ 458.24142 212.9
[M-H]- 434.24492 214.2
[M+NH4]+ 453.28602 216.3
[M+K]+ 474.21536 206.7
[M+H-H2O]+ 418.24946 196.3
[M+HCOO]- 480.25040 223.7
[M+CH3COO]- 494.26605 228.6
[M+Na-2H]- 456.22687 207.8
[M]+ 435.25165 211.3
[M]- 435.25275 211.3
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

No patent data available for this compound.