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

35
Patents

309.08957 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09685 163.5
[M+Na]+ 332.07879 170.0
[M-H]- 308.08229 165.5
[M+NH4]+ 327.12339 176.4
[M+K]+ 348.05273 165.0
[M+H-H2O]+ 292.08683 155.7
[M+HCOO]- 354.08777 181.6
[M+CH3COO]- 368.10342 210.1
[M+Na-2H]- 330.06424 169.9
[M]+ 309.08902 162.0
[M]- 309.09012 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe