CID 10016010

104737-00-0

Structural Information

Molecular Formula

C₁₀H₁₁BrN₂O₂

SMILES

CN1CCC2=C(C=CC(=C2C1)[N+](=O)[O-])Br

InChI

InChI=1S/C10H11BrN2O2/c1-12-5-4-7-8(6-12)10(13(14)15)3-2-9(7)11/h2-3H,4-6H2,1H3

InChIKey

DXRCGGKIRYSZQP-UHFFFAOYSA-N

Compound name

5-bromo-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 270.0004 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]+	271.007676	151.7
[M+Na]+	292.989618	162.2
[M-H]-	268.993124	157.5
[M+NH4]+	288.034223	171.0
[M+K]+	308.963558	147.5
[M+H-H2O]+	252.997660	155.2
[M+HCOO]-	314.998601	170.4
[M+CH3COO]-	329.014251	190.0
[M+Na-2H]-	290.975066	160.2
[M]+	269.99985142	167.9
[M]-	270.00094858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe