CID 71445379

5-isoquinolinecarbonitrile, 6-methoxy-

Structural Information

Molecular Formula

C₁₁H₈N₂O

SMILES

COC1=C(C2=C(C=C1)C=NC=C2)C#N

InChI

InChI=1S/C11H8N2O/c1-14-11-3-2-8-7-13-5-4-9(8)10(11)6-12/h2-5,7H,1H3

InChIKey

VWYXCWASUZDBPK-UHFFFAOYSA-N

Compound name

6-methoxyisoquinoline-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 184.06366 Da
Monoisotopic Mass: 1.8
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]+	185.07094	138.5
[M+Na]+	207.05288	150.3
[M-H]-	183.05638	141.2
[M+NH4]+	202.09748	156.2
[M+K]+	223.02682	145.4
[M+H-H2O]+	167.06092	125.2
[M+HCOO]-	229.06186	157.5
[M+CH3COO]-	243.07751	150.7
[M+Na-2H]-	205.03833	146.6
[M]+	184.06311	135.1
[M]-	184.06421	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe