PubChemLite - 1013528-93-2 (C23H23N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=N/NC(=O)C2=CC=C(C=C2)CSC3=NC(=CC(=N3)C)C)/C)[N+](=O)[O-]

InChI

InChI=1S/C23H23N5O3S/c1-14-5-8-20(12-21(14)28(30)31)17(4)26-27-22(29)19-9-6-18(7-10-19)13-32-23-24-15(2)11-16(3)25-23/h5-12H,13H2,1-4H3,(H,27,29)/b26-17+

InChIKey

YZJMPQUPQFMWGC-YZSQISJMSA-N

Compound name

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide

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]+	450.15944	206.7
[M+Na]+	472.14138	211.0
[M-H]-	448.14488	214.9
[M+NH4]+	467.18598	212.1
[M+K]+	488.11532	200.7
[M+H-H2O]+	432.14942	199.2
[M+HCOO]-	494.15036	224.1
[M+CH3COO]-	508.16601	233.6
[M+Na-2H]-	470.12683	208.7
[M]+	449.15161	208.0
[M]-	449.15271	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.15944

206.7

[M+Na]+

472.14138

211.0

[M-H]-

448.14488

214.9

[M+NH4]+

467.18598

212.1

[M+K]+

488.11532

200.7

[M+H-H2O]+

432.14942

199.2

[M+HCOO]-

494.15036

224.1

[M+CH3COO]-

508.16601

233.6

[M+Na-2H]-

470.12683

208.7

[M]+

449.15161

208.0

[M]-

449.15271

208.0

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

1013528-93-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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