Einecs 217-197-6 (C18H15AsN6O8S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NN=NC2=C(C=C(C=C2)[N+](=O)[O-])[As](=O)(O)O)N=NC3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)

InChIKey

LRRJWCUTDFTZDD-UHFFFAOYSA-N

Compound name

4-[[4-[2-(2-arsono-4-nitrophenyl)iminohydrazinyl]phenyl]diazenyl]benzenesulfonic 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]+	550.996106	209.0
[M+Na]+	572.978048	210.4
[M-H]-	548.981554	218.8
[M+NH4]+	568.022653	212.4
[M+K]+	588.951988	203.8
[M+H-H2O]+	532.986090	201.0
[M+HCOO]-	594.987031	232.0
[M+CH3COO]-	609.002681	241.0
[M+Na-2H]-	570.963496	221.9
[M]+	549.98828142	209.5
[M]-	549.98937858	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.996106

209.0

[M+Na]+

572.978048

210.4

[M-H]-

548.981554

218.8

[M+NH4]+

568.022653

212.4

[M+K]+

588.951988

203.8

[M+H-H2O]+

532.986090

201.0

[M+HCOO]-

594.987031

232.0

[M+CH3COO]-

609.002681

241.0

[M+Na-2H]-

570.963496

221.9

[M]+

549.98828142

209.5

[M]-

549.98937858

209.5

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

Einecs 217-197-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe