PubChemLite - Dtxsid90889003 (C21H20N6O7)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=CC(=C1)N(CC(=O)OC)CC(=O)OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N

InChI

InChI=1S/C21H20N6O7/c1-13(28)23-19-9-15(26(11-20(29)33-2)12-21(30)34-3)4-7-18(19)25-24-17-6-5-16(27(31)32)8-14(17)10-22/h4-9H,11-12H2,1-3H3,(H,23,28)

InChIKey

DSYAJHRMVXOBRK-UHFFFAOYSA-N

Compound name

methyl 2-[3-acetamido-4-[(2-cyano-4-nitrophenyl)diazenyl]-N-(2-methoxy-2-oxoethyl)anilino]acetate

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]+	469.14662	215.7
[M+Na]+	491.12856	218.9
[M-H]-	467.13206	222.9
[M+NH4]+	486.17316	221.1
[M+K]+	507.10250	215.8
[M+H-H2O]+	451.13660	201.9
[M+HCOO]-	513.13754	238.8
[M+CH3COO]-	527.15319	250.4
[M+Na-2H]-	489.11401	216.2
[M]+	468.13879	214.0
[M]-	468.13989	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.14662

215.7

[M+Na]+

491.12856

218.9

[M-H]-

467.13206

222.9

[M+NH4]+

486.17316

221.1

[M+K]+

507.10250

215.8

[M+H-H2O]+

451.13660

201.9

[M+HCOO]-

513.13754

238.8

[M+CH3COO]-

527.15319

250.4

[M+Na-2H]-

489.11401

216.2

[M]+

468.13879

214.0

[M]-

468.13989

214.0

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

Dtxsid90889003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe