PubChemLite - 1393343-58-2 (C30H21N5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C4=CC=C(C5=NSN=C45)C=C(C#N)C#N

InChI

InChI=1S/C30H21N5S/c1-20-3-10-25(11-4-20)35(26-12-5-21(2)6-13-26)27-14-7-23(8-15-27)28-16-9-24(17-22(18-31)19-32)29-30(28)34-36-33-29/h3-17H,1-2H3

InChIKey

METIWNNPHPBEHP-UHFFFAOYSA-N

Compound name

2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

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]+	484.15904	229.4
[M+Na]+	506.14098	240.5
[M-H]-	482.14448	234.4
[M+NH4]+	501.18558	233.5
[M+K]+	522.11492	228.0
[M+H-H2O]+	466.14902	209.6
[M+HCOO]-	528.14996	235.3
[M+CH3COO]-	542.16561	231.6
[M+Na-2H]-	504.12643	224.4
[M]+	483.15121	222.5
[M]-	483.15231	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.15904

229.4

[M+Na]+

506.14098

240.5

[M-H]-

482.14448

234.4

[M+NH4]+

501.18558

233.5

[M+K]+

522.11492

228.0

[M+H-H2O]+

466.14902

209.6

[M+HCOO]-

528.14996

235.3

[M+CH3COO]-

542.16561

231.6

[M+Na-2H]-

504.12643

224.4

[M]+

483.15121

222.5

[M]-

483.15231

222.5

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

1393343-58-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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