PubChemLite - Compound a2 (C21H15N5O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C=O)/C=N/NC(=O)NN2C(=O)C3=CC(=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O)S(=O)(=O)O

InChI

InChI=1S/C21H15N5O10S2/c22-18-13-5-12(37(31,32)33)6-14-17(13)15(7-16(18)38(34,35)36)20(29)26(19(14)28)25-21(30)24-23-8-10-2-1-3-11(4-10)9-27/h1-9H,22H2,(H2,24,25,30)(H,31,32,33)(H,34,35,36)/b23-8+

InChIKey

SFHYNDMGZXWXBU-LIMNOBDPSA-N

Compound name

6-amino-2-[[(E)-(3-formylphenyl)methylideneamino]carbamoylamino]-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid

Related CIDs

2D Structure

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]+	562.03334	218.1
[M+Na]+	584.01528	221.6
[M-H]-	560.01878	220.3
[M+NH4]+	579.05988	220.0
[M+K]+	599.98922	218.3
[M+H-H2O]+	544.02332	209.9
[M+HCOO]-	606.02426	224.7
[M+CH3COO]-	620.03991	256.8
[M+Na-2H]-	582.00073	239.8
[M]+	561.02551	223.0
[M]-	561.02661	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.03334

218.1

[M+Na]+

584.01528

221.6

[M-H]-

560.01878

220.3

[M+NH4]+

579.05988

220.0

[M+K]+

599.98922

218.3

[M+H-H2O]+

544.02332

209.9

[M+HCOO]-

606.02426

224.7

[M+CH3COO]-

620.03991

256.8

[M+Na-2H]-

582.00073

239.8

[M]+

561.02551

223.0

[M]-

561.02661

223.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Compound a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe