PubChemLite - 606948-06-5 (C24H17ClN4O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=C(C=C4)Cl)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C24H17ClN4O3S/c25-17-9-11-18(12-10-17)33(31,32)20-14-19-23(27-21-8-4-5-13-28(21)24(19)30)29(22(20)26)15-16-6-2-1-3-7-16/h1-14,26H,15H2

InChIKey

TZVFBQGGWFYPEF-UHFFFAOYSA-N

Compound name

7-benzyl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

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]+	477.07826	212.3
[M+Na]+	499.06020	225.1
[M-H]-	475.06370	220.7
[M+NH4]+	494.10480	218.8
[M+K]+	515.03414	215.4
[M+H-H2O]+	459.06824	201.0
[M+HCOO]-	521.06918	221.9
[M+CH3COO]-	535.08483	220.9
[M+Na-2H]-	497.04565	219.6
[M]+	476.07043	219.1
[M]-	476.07153	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.07826

212.3

[M+Na]+

499.06020

225.1

[M-H]-

475.06370

220.7

[M+NH4]+

494.10480

218.8

[M+K]+

515.03414

215.4

[M+H-H2O]+

459.06824

201.0

[M+HCOO]-

521.06918

221.9

[M+CH3COO]-

535.08483

220.9

[M+Na-2H]-

497.04565

219.6

[M]+

476.07043

219.1

[M]-

476.07153

219.1

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

606948-06-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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