PubChemLite - 89258-12-8 (C30H23N3O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CN/N=C/C4=CC=C(C=C4)C(=O)OC5=CC=CC=C5

InChI

InChI=1S/C30H23N3O4S/c1-20(34)23-15-16-28-26(17-23)33(25-9-5-6-10-27(25)38-28)29(35)19-32-31-18-21-11-13-22(14-12-21)30(36)37-24-7-3-2-4-8-24/h2-18,32H,19H2,1H3/b31-18+

InChIKey

OBCWWNINIJKSEF-FDAWAROLSA-N

Compound name

phenyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate

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]+	522.14818	222.3
[M+Na]+	544.13012	225.9
[M-H]-	520.13362	231.6
[M+NH4]+	539.17472	227.6
[M+K]+	560.10406	220.0
[M+H-H2O]+	504.13816	210.1
[M+HCOO]-	566.13910	235.5
[M+CH3COO]-	580.15475	228.2
[M+Na-2H]-	542.11557	224.8
[M]+	521.14035	225.2
[M]-	521.14145	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.14818

222.3

[M+Na]+

544.13012

225.9

[M-H]-

520.13362

231.6

[M+NH4]+

539.17472

227.6

[M+K]+

560.10406

220.0

[M+H-H2O]+

504.13816

210.1

[M+HCOO]-

566.13910

235.5

[M+CH3COO]-

580.15475

228.2

[M+Na-2H]-

542.11557

224.8

[M]+

521.14035

225.2

[M]-

521.14145

225.2

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

89258-12-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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