CID 129514129

5c-apinaca

Structural Information

Molecular Formula
C23H30ClN3O
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCCCCCl
InChI
InChI=1S/C23H30ClN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)
InChIKey
LGENBCKWDLSPTD-UHFFFAOYSA-N
Compound name
N-(1-adamantyl)-1-(5-chloropentyl)indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

399.20773 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.215006 190.2
[M+Na]+ 422.196948 192.2
[M-H]- 398.200454 186.0
[M+NH4]+ 417.241553 208.3
[M+K]+ 438.170888 185.1
[M+H-H2O]+ 382.204990 179.9
[M+HCOO]- 444.205931 190.6
[M+CH3COO]- 458.221581 195.2
[M+Na-2H]- 420.182396 196.3
[M]+ 399.20718142 194.3
[M]- 399.20827858 194.3
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