CID 21889843

630422-99-0

Structural Information

Molecular Formula

C₁₀H₇ClFNO

SMILES

COC1=C(C=C2C(=C1)C=CN=C2Cl)F

InChI

InChI=1S/C10H7ClFNO/c1-14-9-4-6-2-3-13-10(11)7(6)5-8(9)12/h2-5H,1H3

InChIKey

PKGOAHVKZIEDOX-UHFFFAOYSA-N

Compound name

1-chloro-7-fluoro-6-methoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
Patents: 211.02002 Da
Monoisotopic Mass: 3.1
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]+	212.027296	138.1
[M+Na]+	234.009238	150.2
[M-H]-	210.012744	140.6
[M+NH4]+	229.053843	158.2
[M+K]+	249.983178	145.4
[M+H-H2O]+	194.017280	131.4
[M+HCOO]-	256.018221	155.5
[M+CH3COO]-	270.033871	186.3
[M+Na-2H]-	231.994686	145.9
[M]+	211.01947142	141.2
[M]-	211.02056858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe