PubChemLite - 2203-01-2 (C27H25N5O4S2)

Structural Information

Molecular Formula

SMILES

CCN(CCN1C(=O)C2=CC=CC=C2C1=O)C3=CC(=C(C=C3)N=NC4=NC5=C(S4)C=C(C=C5)S(=O)(=O)C)C

InChI

InChI=1S/C27H25N5O4S2/c1-4-31(13-14-32-25(33)20-7-5-6-8-21(20)26(32)34)18-9-11-22(17(2)15-18)29-30-27-28-23-12-10-19(38(3,35)36)16-24(23)37-27/h5-12,15-16H,4,13-14H2,1-3H3

InChIKey

YBURDRPVRFXIBD-UHFFFAOYSA-N

Compound name

2-[2-[N-ethyl-3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl]isoindole-1,3-dione

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]+	548.14208	233.7
[M+Na]+	570.12402	243.4
[M-H]-	546.12752	247.2
[M+NH4]+	565.16862	243.6
[M+K]+	586.09796	237.9
[M+H-H2O]+	530.13206	225.7
[M+HCOO]-	592.13300	249.4
[M+CH3COO]-	606.14865	259.0
[M+Na-2H]-	568.10947	235.3
[M]+	547.13425	245.4
[M]-	547.13535	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.14208

233.7

[M+Na]+

570.12402

243.4

[M-H]-

546.12752

247.2

[M+NH4]+

565.16862

243.6

[M+K]+

586.09796

237.9

[M+H-H2O]+

530.13206

225.7

[M+HCOO]-

592.13300

249.4

[M+CH3COO]-

606.14865

259.0

[M+Na-2H]-

568.10947

235.3

[M]+

547.13425

245.4

[M]-

547.13535

245.4

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

2203-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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