PubChemLite - 85811-00-3 (C24H20N8O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=NN=C(S1)N2C(=NN(C(=N2)C(=O)C3=CC=CC=C3)C4=NN=C(S4)CC)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H20N8O2S2/c1-3-17-25-27-23(35-17)31-21(19(33)15-11-7-5-8-12-15)30-32(24-28-26-18(4-2)36-24)22(29-31)20(34)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3

InChIKey

LJCBHTSLTDXRDO-UHFFFAOYSA-N

Compound name

[6-benzoyl-1,4-bis(5-ethyl-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]+	517.12233	212.5
[M+Na]+	539.10427	224.3
[M-H]-	515.10777	220.9
[M+NH4]+	534.14887	213.0
[M+K]+	555.07821	214.7
[M+H-H2O]+	499.11231	203.2
[M+HCOO]-	561.11325	218.6
[M+CH3COO]-	575.12890	219.5
[M+Na-2H]-	537.08972	207.4
[M]+	516.11450	218.1
[M]-	516.11560	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.12233

212.5

[M+Na]+

539.10427

224.3

[M-H]-

515.10777

220.9

[M+NH4]+

534.14887

213.0

[M+K]+

555.07821

214.7

[M+H-H2O]+

499.11231

203.2

[M+HCOO]-

561.11325

218.6

[M+CH3COO]-

575.12890

219.5

[M+Na-2H]-

537.08972

207.4

[M]+

516.11450

218.1

[M]-

516.11560

218.1

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

85811-00-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe