PubChemLite - 10423-86-6 (C25H26N4O7S)

Structural Information

Molecular Formula

SMILES

CCN(CCOC(=O)COC1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)C

InChI

InChI=1S/C25H26N4O7S/c1-3-28(15-16-35-25(30)18-36-22-7-5-4-6-8-22)20-11-9-19(10-12-20)26-27-23-14-13-21(29(31)32)17-24(23)37(2,33)34/h4-14,17H,3,15-16,18H2,1-2H3

InChIKey

JKUPLXDGBBCICA-UHFFFAOYSA-N

Compound name

2-[N-ethyl-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]anilino]ethyl 2-phenoxyacetate

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]+	527.15948	223.3
[M+Na]+	549.14142	224.1
[M-H]-	525.14492	235.3
[M+NH4]+	544.18602	227.7
[M+K]+	565.11536	218.1
[M+H-H2O]+	509.14946	214.8
[M+HCOO]-	571.15040	245.5
[M+CH3COO]-	585.16605	248.6
[M+Na-2H]-	547.12687	229.1
[M]+	526.15165	229.3
[M]-	526.15275	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.15948

223.3

[M+Na]+

549.14142

224.1

[M-H]-

525.14492

235.3

[M+NH4]+

544.18602

227.7

[M+K]+

565.11536

218.1

[M+H-H2O]+

509.14946

214.8

[M+HCOO]-

571.15040

245.5

[M+CH3COO]-

585.16605

248.6

[M+Na-2H]-

547.12687

229.1

[M]+

526.15165

229.3

[M]-

526.15275

229.3

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

10423-86-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe