PubChemLite - Dtxsid50889029 (C19H17ClN6O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NC1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)Cl

InChI

InChI=1S/C19H17ClN6O5/c1-10(19(28)31-3)22-16-8-17(23-11(2)27)18(7-14(16)20)25-24-15-5-4-13(26(29)30)6-12(15)9-21/h4-8,10,22H,1-3H3,(H,23,27)/t10-/m0/s1

InChIKey

OSFDOYUNRKPBOO-JTQLQIEISA-N

Compound name

methyl (2S)-2-[5-acetamido-2-chloro-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate

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]+	445.10218	212.8
[M+Na]+	467.08412	218.4
[M-H]-	443.08762	219.4
[M+NH4]+	462.12872	220.0
[M+K]+	483.05806	212.2
[M+H-H2O]+	427.09216	201.3
[M+HCOO]-	489.09310	231.9
[M+CH3COO]-	503.10875	244.0
[M+Na-2H]-	465.06957	212.9
[M]+	444.09435	210.6
[M]-	444.09545	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.10218

212.8

[M+Na]+

467.08412

218.4

[M-H]-

443.08762

219.4

[M+NH4]+

462.12872

220.0

[M+K]+

483.05806

212.2

[M+H-H2O]+

427.09216

201.3

[M+HCOO]-

489.09310

231.9

[M+CH3COO]-

503.10875

244.0

[M+Na-2H]-

465.06957

212.9

[M]+

444.09435

210.6

[M]-

444.09545

210.6

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

Dtxsid50889029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe