CID 18007320

152356-79-1

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

COC1=CC2=C(CCCC(C2)N)C=C1

InChI

InChI=1S/C12H17NO/c1-14-12-6-5-9-3-2-4-11(13)7-10(9)8-12/h5-6,8,11H,2-4,7,13H2,1H3

InChIKey

DBALLBFRVFFESN-UHFFFAOYSA-N

Compound name

3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 191.13101 Da
Monoisotopic Mass: 2.0
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]+	192.13829	138.8
[M+Na]+	214.12023	143.7
[M-H]-	190.12373	143.8
[M+NH4]+	209.16483	157.9
[M+K]+	230.09417	145.5
[M+H-H2O]+	174.12827	134.1
[M+HCOO]-	236.12921	159.4
[M+CH3COO]-	250.14486	188.4
[M+Na-2H]-	212.10568	144.3
[M]+	191.13046	133.3
[M]-	191.13156	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe