CID 3047553

Ergoline-6-carbonitrile, 8-methyl-, (8-beta)-

Structural Information

Molecular Formula

C₁₆H₁₇N₃

SMILES

C[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C#N

InChI

InChI=1S/C16H17N3/c1-10-5-13-12-3-2-4-14-16(12)11(7-18-14)6-15(13)19(8-10)9-17/h2-4,7,10,13,15,18H,5-6,8H2,1H3/t10-,13?,15-/m1/s1

InChIKey

SYQUHRNOAYZARM-CCWWQKHMSA-N

Compound name

(6aR,9R)-9-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.14224 Da
Monoisotopic Mass: 3.4
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]+	252.149516	159.5
[M+Na]+	274.131458	170.9
[M-H]-	250.134964	159.7
[M+NH4]+	269.176063	176.6
[M+K]+	290.105398	160.2
[M+H-H2O]+	234.139500	145.4
[M+HCOO]-	296.140441	170.5
[M+CH3COO]-	310.156091	168.7
[M+Na-2H]-	272.116906	163.4
[M]+	251.14169142	152.1
[M]-	251.14278858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.