PubChemLite - Einecs 216-250-0 (C23H27N5O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H27N5O8/c1-15(29)24-22-13-18(27(9-11-35-16(2)30)10-12-36-17(3)31)5-7-20(22)25-26-21-8-6-19(28(32)33)14-23(21)34-4/h5-8,13-14H,9-12H2,1-4H3,(H,24,29)

InChIKey

ZQZWTTNVCIXDOF-UHFFFAOYSA-N

Compound name

2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-methoxy-4-nitrophenyl)diazenyl]anilino]ethyl 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]+	502.19325	216.2
[M+Na]+	524.17519	216.8
[M-H]-	500.17869	225.8
[M+NH4]+	519.21979	240.1
[M+K]+	540.14913	214.6
[M+H-H2O]+	484.18323	208.7
[M+HCOO]-	546.18417	240.4
[M+CH3COO]-	560.19982	251.6
[M+Na-2H]-	522.16064	218.2
[M]+	501.18542	223.1
[M]-	501.18652	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.19325

216.2

[M+Na]+

524.17519

216.8

[M-H]-

500.17869

225.8

[M+NH4]+

519.21979

240.1

[M+K]+

540.14913

214.6

[M+H-H2O]+

484.18323

208.7

[M+HCOO]-

546.18417

240.4

[M+CH3COO]-

560.19982

251.6

[M+Na-2H]-

522.16064

218.2

[M]+

501.18542

223.1

[M]-

501.18652

223.1

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

Einecs 216-250-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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