PubChemLite - 170222-39-6 (C27H22N6O6)

Structural Information

Molecular Formula

SMILES

CN(CCC(=O)OCCN1C(=O)C2=CC=CC=C2C1=O)C3=CC=C(C=C3)N=NC4=C(C=C(C=C4)[N+](=O)[O-])C#N

InChI

InChI=1S/C27H22N6O6/c1-31(13-12-25(34)39-15-14-32-26(35)22-4-2-3-5-23(22)27(32)36)20-8-6-19(7-9-20)29-30-24-11-10-21(33(37)38)16-18(24)17-28/h2-11,16H,12-15H2,1H3

InChIKey

ARKZLYVKARRROA-UHFFFAOYSA-N

Compound name

2-(1,3-dioxoisoindol-2-yl)ethyl 3-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-methylanilino]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]+	527.16738	233.2
[M+Na]+	549.14932	237.7
[M-H]-	525.15282	241.8
[M+NH4]+	544.19392	237.3
[M+K]+	565.12326	228.7
[M+H-H2O]+	509.15736	218.0
[M+HCOO]-	571.15830	253.6
[M+CH3COO]-	585.17395	258.5
[M+Na-2H]-	547.13477	233.7
[M]+	526.15955	230.6
[M]-	526.16065	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.16738

233.2

[M+Na]+

549.14932

237.7

[M-H]-

525.15282

241.8

[M+NH4]+

544.19392

237.3

[M+K]+

565.12326

228.7

[M+H-H2O]+

509.15736

218.0

[M+HCOO]-

571.15830

253.6

[M+CH3COO]-

585.17395

258.5

[M+Na-2H]-

547.13477

233.7

[M]+

526.15955

230.6

[M]-

526.16065

230.6

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

170222-39-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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