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: 0
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	151.1
[M+NH4]+	195.14919	147.9
[M+K]+	216.07853	145.6
[M-H]-	176.10809	140.5
[M+Na-2H]-	198.09004	144.0
[M]+	177.11482	140.7
[M]-	177.11592	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe