CID 3544

84468-17-7

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S

SMILES

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN

InChI

InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2

InChIKey

DCVZSHVZGVWQKV-UHFFFAOYSA-N

Compound name

N-(2-aminoethyl)isoquinoline-5-sulfonamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 48
References: 219
Patents: 251.07285 Da
Monoisotopic Mass: 0.1
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]+	252.08013	151.6
[M+Na]+	274.06207	159.7
[M-H]-	250.06557	154.3
[M+NH4]+	269.10667	168.1
[M+K]+	290.03601	155.1
[M+H-H2O]+	234.07011	144.6
[M+HCOO]-	296.07105	169.5
[M+CH3COO]-	310.08670	194.5
[M+Na-2H]-	272.04752	159.4
[M]+	251.07230	152.6
[M]-	251.07340	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe