CID 3546

Ha-1004

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₂S

SMILES

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

InChI

InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)

InChIKey

MZNDNBFMSVMUCX-UHFFFAOYSA-N

Compound name

2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]guanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 240
References: 166
Patents: 293.09464 Da
Monoisotopic Mass: -0.5
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]+	294.10192	160.4
[M+Na]+	316.08386	166.6
[M-H]-	292.08736	163.6
[M+NH4]+	311.12846	174.6
[M+K]+	332.05780	162.4
[M+H-H2O]+	276.09190	152.3
[M+HCOO]-	338.09284	179.8
[M+CH3COO]-	352.10849	209.4
[M+Na-2H]-	314.06931	167.7
[M]+	293.09409	159.7
[M]-	293.09519	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe