CID 3064777

5-isoquinolinesulfonamide, 1,2-dihydro-n-(2-((aminoiminomethyl)amino)ethyl)-1-oxo-

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₃S

SMILES

C1=CC2=C(C=CNC2=O)C(=C1)S(=O)(=O)NCCN=C(N)N

InChI

InChI=1S/C12H15N5O3S/c13-12(14)16-6-7-17-21(19,20)10-3-1-2-9-8(10)4-5-15-11(9)18/h1-5,17H,6-7H2,(H,15,18)(H4,13,14,16)

InChIKey

MWORFUXVBBINOC-UHFFFAOYSA-N

Compound name

2-[2-[(1-oxo-2H-isoquinolin-5-yl)sulfonylamino]ethyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 309.08957 Da
Monoisotopic Mass: -1.2
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]+	310.096846	163.5
[M+Na]+	332.078788	170.0
[M-H]-	308.082294	165.5
[M+NH4]+	327.123393	176.4
[M+K]+	348.052728	165.0
[M+H-H2O]+	292.086830	155.7
[M+HCOO]-	354.087771	181.6
[M+CH3COO]-	368.103421	210.1
[M+Na-2H]-	330.064236	169.9
[M]+	309.08902142	162.0
[M]-	309.09011858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe