CID 99994

82589-54-6

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

COC1=CC2=C(CN3CCCC3C2)C=C1

InChI

InChI=1S/C13H17NO/c1-15-13-5-4-10-9-14-6-2-3-12(14)7-11(10)8-13/h4-5,8,12H,2-3,6-7,9H2,1H3

InChIKey

PJOPXNOWAOAONT-UHFFFAOYSA-N

Compound name

8-methoxy-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.13101 Da
Monoisotopic Mass: 2.3
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]+	204.138286	145.2
[M+Na]+	226.120228	152.4
[M-H]-	202.123734	148.6
[M+NH4]+	221.164833	166.9
[M+K]+	242.094168	148.9
[M+H-H2O]+	186.128270	138.4
[M+HCOO]-	248.129211	163.5
[M+CH3COO]-	262.144861	157.6
[M+Na-2H]-	224.105676	150.2
[M]+	203.13046142	143.1
[M]-	203.13155858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.