PubChemLite - Einecs 277-153-7 (C22H23N5O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N(CCOC(=O)OC)CCOC(=O)OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N

InChI

InChI=1S/C22H23N5O8/c1-15-12-17(26(8-10-34-21(28)32-2)9-11-35-22(29)33-3)4-6-19(15)24-25-20-7-5-18(27(30)31)13-16(20)14-23/h4-7,12-13H,8-11H2,1-3H3

InChIKey

DKEKZBAMMFOUGD-UHFFFAOYSA-N

Compound name

2-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-(2-methoxycarbonyloxyethyl)-3-methylanilino]ethyl methyl carbonate

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]+	486.16194	217.2
[M+Na]+	508.14388	220.8
[M-H]-	484.14738	224.4
[M+NH4]+	503.18848	222.5
[M+K]+	524.11782	217.7
[M+H-H2O]+	468.15192	203.2
[M+HCOO]-	530.15286	240.2
[M+CH3COO]-	544.16851	249.8
[M+Na-2H]-	506.12933	218.3
[M]+	485.15411	218.8
[M]-	485.15521	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.16194

217.2

[M+Na]+

508.14388

220.8

[M-H]-

484.14738

224.4

[M+NH4]+

503.18848

222.5

[M+K]+

524.11782

217.7

[M+H-H2O]+

468.15192

203.2

[M+HCOO]-

530.15286

240.2

[M+CH3COO]-

544.16851

249.8

[M+Na-2H]-

506.12933

218.3

[M]+

485.15411

218.8

[M]-

485.15521

218.8

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

Einecs 277-153-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe