CID 154699947

Ns00117665

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₄S

SMILES

CC1=CC2=C(NC3=CC=CC=C32)N=C1NOS(=O)(=O)O

InChI

InChI=1S/C12H11N3O4S/c1-7-6-9-8-4-2-3-5-10(8)13-12(9)14-11(7)15-19-20(16,17)18/h2-6H,1H3,(H2,13,14,15)(H,16,17,18)

InChIKey

SEHPJJKSFDOKGR-UHFFFAOYSA-N

Compound name

[(3-methyl-9H-pyrido[2,3-b]indol-2-yl)amino] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.04703 Da
Monoisotopic Mass: 2.7
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]+	294.054306	160.9
[M+Na]+	316.036248	172.2
[M-H]-	292.039754	162.5
[M+NH4]+	311.080853	176.9
[M+K]+	332.010188	167.2
[M+H-H2O]+	276.044290	155.2
[M+HCOO]-	338.045231	176.3
[M+CH3COO]-	352.060881	195.4
[M+Na-2H]-	314.021696	168.7
[M]+	293.04648142	166.0
[M]-	293.04757858	166.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.