PubChemLite - 1335150-09-8 (C28H19N5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC=C(S3)C4=CC=C(C5=NSN=C45)C=C(C#N)C#N

InChI

InChI=1S/C28H19N5S2/c1-18-3-8-22(9-4-18)33(23-10-5-19(2)6-11-23)26-14-13-25(34-26)24-12-7-21(15-20(16-29)17-30)27-28(24)32-35-31-27/h3-15H,1-2H3

InChIKey

BCJCBXQJAANTJL-UHFFFAOYSA-N

Compound name

2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-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]+	490.11548	233.5
[M+Na]+	512.09742	246.3
[M-H]-	488.10092	240.2
[M+NH4]+	507.14202	239.9
[M+K]+	528.07136	235.1
[M+H-H2O]+	472.10546	215.9
[M+HCOO]-	534.10640	237.5
[M+CH3COO]-	548.12205	236.5
[M+Na-2H]-	510.08287	226.9
[M]+	489.10765	228.6
[M]-	489.10875	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.11548

233.5

[M+Na]+

512.09742

246.3

[M-H]-

488.10092

240.2

[M+NH4]+

507.14202

239.9

[M+K]+

528.07136

235.1

[M+H-H2O]+

472.10546

215.9

[M+HCOO]-

534.10640

237.5

[M+CH3COO]-

548.12205

236.5

[M+Na-2H]-

510.08287

226.9

[M]+

489.10765

228.6

[M]-

489.10875

228.6

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

1335150-09-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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