PubChemLite - Brn 4599540 (C24H22N6OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N=NC(=NC2=CC=C(C=C2)C3=NNC(=S)O3)C4=CC=C(C=C4)N(C)C

InChI

InChI=1S/C24H22N6OS/c1-16-6-4-5-7-21(16)26-27-22(17-10-14-20(15-11-17)30(2)3)25-19-12-8-18(9-13-19)23-28-29-24(32)31-23/h4-15H,1-3H3,(H,29,32)

InChIKey

ZXOGPPBRFPGXAT-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide

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]+	443.16488	210.1
[M+Na]+	465.14682	217.4
[M-H]-	441.15032	225.4
[M+NH4]+	460.19142	218.0
[M+K]+	481.12076	212.1
[M+H-H2O]+	425.15486	197.9
[M+HCOO]-	487.15580	233.1
[M+CH3COO]-	501.17145	219.8
[M+Na-2H]-	463.13227	211.9
[M]+	442.15705	214.2
[M]-	442.15815	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.16488

210.1

[M+Na]+

465.14682

217.4

[M-H]-

441.15032

225.4

[M+NH4]+

460.19142

218.0

[M+K]+

481.12076

212.1

[M+H-H2O]+

425.15486

197.9

[M+HCOO]-

487.15580

233.1

[M+CH3COO]-

501.17145

219.8

[M+Na-2H]-

463.13227

211.9

[M]+

442.15705

214.2

[M]-

442.15815

214.2

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

Brn 4599540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe