CID 182008

Valerianin

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

CC1CCC2=C1C=NC=C2COC

InChI

InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3

InChIKey

ZRJLCVQCZVXUFB-UHFFFAOYSA-N

Compound name

4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 47
Patents: 177.11537 Da
Monoisotopic Mass: 1.7
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]+	178.12265	138.3
[M+Na]+	200.10459	147.2
[M-H]-	176.10809	141.6
[M+NH4]+	195.14919	160.5
[M+K]+	216.07853	144.8
[M+H-H2O]+	160.11263	132.2
[M+HCOO]-	222.11357	160.4
[M+CH3COO]-	236.12922	182.0
[M+Na-2H]-	198.09004	143.7
[M]+	177.11482	139.8
[M]-	177.11592	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe