PubChemLite - Chembl232320 (C18H16Cl2N6O4S2)

Structural Information

Molecular Formula

SMILES

COC(=O)CSC1=NN=C(N1NC(=O)C2=CC=C(C=C2)Cl)CC3=CSC(=N3)NC(=O)CCl

InChI

InChI=1S/C18H16Cl2N6O4S2/c1-30-15(28)9-32-18-24-23-13(6-12-8-31-17(21-12)22-14(27)7-19)26(18)25-16(29)10-2-4-11(20)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,25,29)(H,21,22,27)

InChIKey

FMRIUIOLOAMIMN-UHFFFAOYSA-N

Compound name

methyl 2-[[5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate

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]+	515.01238	208.5
[M+Na]+	536.99432	217.4
[M-H]-	512.99782	215.1
[M+NH4]+	532.03892	215.3
[M+K]+	552.96826	211.1
[M+H-H2O]+	497.00236	201.4
[M+HCOO]-	559.00330	211.7
[M+CH3COO]-	573.01895	235.6
[M+Na-2H]-	534.97977	204.8
[M]+	514.00455	219.2
[M]-	514.00565	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.01238

208.5

[M+Na]+

536.99432

217.4

[M-H]-

512.99782

215.1

[M+NH4]+

532.03892

215.3

[M+K]+

552.96826

211.1

[M+H-H2O]+

497.00236

201.4

[M+HCOO]-

559.00330

211.7

[M+CH3COO]-

573.01895

235.6

[M+Na-2H]-

534.97977

204.8

[M]+

514.00455

219.2

[M]-

514.00565

219.2

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

Chembl232320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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