CID 3015561

31404-59-8

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₃S

SMILES

CC(=O)N1CCC2=C(C1)C=C(C=C2)S(=O)(=O)N

InChI

InChI=1S/C11H14N2O3S/c1-8(14)13-5-4-9-2-3-11(17(12,15)16)6-10(9)7-13/h2-3,6H,4-5,7H2,1H3,(H2,12,15,16)

InChIKey

XYVQFXSDLNCVQQ-UHFFFAOYSA-N

Compound name

2-acetyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 254.07251 Da
Monoisotopic Mass: -0.2
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]+	255.079786	153.4
[M+Na]+	277.061728	161.0
[M-H]-	253.065234	155.9
[M+NH4]+	272.106333	170.1
[M+K]+	293.035668	157.6
[M+H-H2O]+	237.069770	147.3
[M+HCOO]-	299.070711	166.8
[M+CH3COO]-	313.086361	192.9
[M+Na-2H]-	275.047176	157.2
[M]+	254.07196142	152.9
[M]-	254.07305858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe