CID 3073403

Isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CC1(CC2=CC=CC=C2C=[N+]1[O-])C

InChI

InChI=1S/C11H13NO/c1-11(2)7-9-5-3-4-6-10(9)8-12(11)13/h3-6,8H,7H2,1-2H3

InChIKey

QBKAFPLMDWRACW-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 29
Patents: 175.09972 Da
Monoisotopic Mass: 0.7
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]+	176.106996	136.6
[M+Na]+	198.088938	145.7
[M-H]-	174.092444	139.0
[M+NH4]+	193.133543	158.0
[M+K]+	214.062878	138.1
[M+H-H2O]+	158.096980	135.5
[M+HCOO]-	220.097921	157.1
[M+CH3COO]-	234.113571	171.9
[M+Na-2H]-	196.074386	146.9
[M]+	175.09917142	134.0
[M]-	175.10026858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe