CID 129532609

Apinac

Structural Information

Molecular Formula

C₂₃H₃₀N₂O₂

SMILES

CCCCCN1C2=CC=CC=C2C(=N1)C(=O)OC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H30N2O2/c1-2-3-6-9-25-20-8-5-4-7-19(20)21(24-25)22(26)27-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3

InChIKey

KCCVWUAAHDXNNQ-UHFFFAOYSA-N

Compound name

1-adamantyl 1-pentylindazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 366.23074 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	367.23802	185.7
[M+Na]+	389.21996	187.3
[M-H]-	365.22346	181.9
[M+NH4]+	384.26456	204.4
[M+K]+	405.19390	181.7
[M+H-H2O]+	349.22800	174.6
[M+HCOO]-	411.22894	189.3
[M+CH3COO]-	425.24459	191.3
[M+Na-2H]-	387.20541	191.3
[M]+	366.23019	189.4
[M]-	366.23129	189.4

Literature stripe

literature stripe

Patent stripe

patents stripe