PubChemLite - 29426-52-6 (C22H26N4O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26N4O8S/c1-15-13-18(25(9-11-33-16(2)27)10-12-34-17(3)28)5-7-20(15)23-24-21-8-6-19(26(29)30)14-22(21)35(4,31)32/h5-8,13-14H,9-12H2,1-4H3

InChIKey

AGNWOVTXIOJMKI-UHFFFAOYSA-N

Compound name

2-[N-(2-acetyloxyethyl)-3-methyl-4-[(2-methylsulfonyl-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]+	507.15441	216.3
[M+Na]+	529.13635	218.0
[M-H]-	505.13985	225.8
[M+NH4]+	524.18095	234.3
[M+K]+	545.11029	213.5
[M+H-H2O]+	489.14439	209.6
[M+HCOO]-	551.14533	237.7
[M+CH3COO]-	565.16098	246.3
[M+Na-2H]-	527.12180	219.9
[M]+	506.14658	224.5
[M]-	506.14768	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.15441

216.3

[M+Na]+

529.13635

218.0

[M-H]-

505.13985

225.8

[M+NH4]+

524.18095

234.3

[M+K]+

545.11029

213.5

[M+H-H2O]+

489.14439

209.6

[M+HCOO]-

551.14533

237.7

[M+CH3COO]-

565.16098

246.3

[M+Na-2H]-

527.12180

219.9

[M]+

506.14658

224.5

[M]-

506.14768

224.5

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

29426-52-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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