PubChemLite - Einecs 249-830-7 (C27H27N5O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C27H27N5O7/c1-19(33)38-16-14-31(15-17-39-20(2)34)24-12-13-25(30-29-22-8-10-23(11-9-22)32(36)37)26(18-24)28-27(35)21-6-4-3-5-7-21/h3-13,18H,14-17H2,1-2H3,(H,28,35)

InChIKey

ORNBGJQGKJZRNY-UHFFFAOYSA-N

Compound name

2-[N-(2-acetyloxyethyl)-3-benzamido-4-[(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]+	534.19832	225.7
[M+Na]+	556.18026	224.3
[M-H]-	532.18376	237.4
[M+NH4]+	551.22486	228.8
[M+K]+	572.15420	220.5
[M+H-H2O]+	516.18830	216.4
[M+HCOO]-	578.18924	252.9
[M+CH3COO]-	592.20489	255.8
[M+Na-2H]-	554.16571	228.6
[M]+	533.19049	229.4
[M]-	533.19159	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.19832

225.7

[M+Na]+

556.18026

224.3

[M-H]-

532.18376

237.4

[M+NH4]+

551.22486

228.8

[M+K]+

572.15420

220.5

[M+H-H2O]+

516.18830

216.4

[M+HCOO]-

578.18924

252.9

[M+CH3COO]-

592.20489

255.8

[M+Na-2H]-

554.16571

228.6

[M]+

533.19049

229.4

[M]-

533.19159

229.4

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

Einecs 249-830-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe