PubChemLite - 85811-01-4 (C26H24N8O2S2)

Structural Information

Molecular Formula

SMILES

CCCC1=NN=C(S1)N2C(=NN(C(=N2)C(=O)C3=CC=CC=C3)C4=NN=C(S4)CCC)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H24N8O2S2/c1-3-11-19-27-29-25(37-19)33-23(21(35)17-13-7-5-8-14-17)32-34(26-30-28-20(38-26)12-4-2)24(31-33)22(36)18-15-9-6-10-16-18/h5-10,13-16H,3-4,11-12H2,1-2H3

InChIKey

KGANFGWYBFXPCY-UHFFFAOYSA-N

Compound name

[6-benzoyl-1,4-bis(5-propyl-1,3,4-thiadiazol-2-yl)-1,2,4,5-tetrazin-3-yl]-phenylmethanone

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]+	545.15364	219.1
[M+Na]+	567.13558	229.9
[M-H]-	543.13908	227.1
[M+NH4]+	562.18018	218.5
[M+K]+	583.10952	220.1
[M+H-H2O]+	527.14362	209.4
[M+HCOO]-	589.14456	224.5
[M+CH3COO]-	603.16021	225.3
[M+Na-2H]-	565.12103	213.3
[M]+	544.14581	225.2
[M]-	544.14691	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.15364

219.1

[M+Na]+

567.13558

229.9

[M-H]-

543.13908

227.1

[M+NH4]+

562.18018

218.5

[M+K]+

583.10952

220.1

[M+H-H2O]+

527.14362

209.4

[M+HCOO]-

589.14456

224.5

[M+CH3COO]-

603.16021

225.3

[M+Na-2H]-

565.12103

213.3

[M]+

544.14581

225.2

[M]-

544.14691

225.2

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

85811-01-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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