PubChemLite - 6-amino-2-[[(e)-benzylideneamino]carbamoylamino]-1,3-dioxo-benzo[de]isoquinoline-5,8-disulfonic acid (C20H15N5O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/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/C20H15N5O9S2/c21-17-12-6-11(35(29,30)31)7-13-16(12)14(8-15(17)36(32,33)34)19(27)25(18(13)26)24-20(28)23-22-9-10-4-2-1-3-5-10/h1-9H,21H2,(H2,23,24,28)(H,29,30,31)(H,32,33,34)/b22-9+

InChIKey

ICFPXTCAALDUCE-LSFURLLWSA-N

Compound name

6-amino-2-[[(E)-benzylideneamino]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]+	534.03838	211.7
[M+Na]+	556.02032	215.6
[M-H]-	532.02382	214.0
[M+NH4]+	551.06492	215.0
[M+K]+	571.99426	211.8
[M+H-H2O]+	516.02836	203.8
[M+HCOO]-	578.02930	218.6
[M+CH3COO]-	592.04495	250.6
[M+Na-2H]-	554.00577	222.4
[M]+	533.03055	215.4
[M]-	533.03165	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.03838

211.7

[M+Na]+

556.02032

215.6

[M-H]-

532.02382

214.0

[M+NH4]+

551.06492

215.0

[M+K]+

571.99426

211.8

[M+H-H2O]+

516.02836

203.8

[M+HCOO]-

578.02930

218.6

[M+CH3COO]-

592.04495

250.6

[M+Na-2H]-

554.00577

222.4

[M]+

533.03055

215.4

[M]-

533.03165

215.4

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

6-amino-2-[[(e)-benzylideneamino]carbamoylamino]-1,3-dioxo-benzo[de]isoquinoline-5,8-disulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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