PubChemLite - Dtxsid40886269 (C26H24N2O2S2)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2SC1=CC3CC4(N(C5=CC=CC=C5S4)C)OC6=C3C=CC=C6OC

InChI

InChI=1S/C26H24N2O2S2/c1-27-19-10-4-6-13-22(19)31-24(27)15-17-16-26(28(2)20-11-5-7-14-23(20)32-26)30-25-18(17)9-8-12-21(25)29-3/h4-15,17H,16H2,1-3H3

InChIKey

ZBHJDMDVLDATCX-UHFFFAOYSA-N

Compound name

8'-methoxy-3-methyl-4'-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]spiro[1,3-benzothiazole-2,2'-3,4-dihydrochromene]

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]+	461.13521	205.9
[M+Na]+	483.11715	217.1
[M-H]-	459.12065	215.1
[M+NH4]+	478.16175	221.1
[M+K]+	499.09109	210.8
[M+H-H2O]+	443.12519	199.7
[M+HCOO]-	505.12613	211.1
[M+CH3COO]-	519.14178	215.0
[M+Na-2H]-	481.10260	204.4
[M]+	460.12738	210.5
[M]-	460.12848	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.13521

205.9

[M+Na]+

483.11715

217.1

[M-H]-

459.12065

215.1

[M+NH4]+

478.16175

221.1

[M+K]+

499.09109

210.8

[M+H-H2O]+

443.12519

199.7

[M+HCOO]-

505.12613

211.1

[M+CH3COO]-

519.14178

215.0

[M+Na-2H]-

481.10260

204.4

[M]+

460.12738

210.5

[M]-

460.12848

210.5

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

Dtxsid40886269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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