PubChemLite - Einecs 245-895-0 (C20H20ClN7O7)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC#N)CCO

InChI

InChI=1S/C20H20ClN7O7/c1-12(30)23-15-10-17(26(6-7-29)5-3-4-22)19(35-2)11-16(15)24-25-20-14(21)8-13(27(31)32)9-18(20)28(33)34/h8-11,29H,3,5-7H2,1-2H3,(H,23,30)

InChIKey

WECQKZZOBBSHPK-UHFFFAOYSA-N

Compound name

N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]acetamide

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]+	506.11855	225.8
[M+Na]+	528.10049	228.5
[M-H]-	504.10399	231.2
[M+NH4]+	523.14509	267.7
[M+K]+	544.07443	219.7
[M+H-H2O]+	488.10853	217.5
[M+HCOO]-	550.10947	271.8
[M+CH3COO]-	564.12512	248.1
[M+Na-2H]-	526.08594	227.6
[M]+	505.11072	223.2
[M]-	505.11182	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.11855

225.8

[M+Na]+

528.10049

228.5

[M-H]-

504.10399

231.2

[M+NH4]+

523.14509

267.7

[M+K]+

544.07443

219.7

[M+H-H2O]+

488.10853

217.5

[M+HCOO]-

550.10947

271.8

[M+CH3COO]-

564.12512

248.1

[M+Na-2H]-

526.08594

227.6

[M]+

505.11072

223.2

[M]-

505.11182

223.2

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

Einecs 245-895-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe