PubChemLite - Chembl244489 (C17H17ClN8O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC(=O)NN)CC3=CSC(=N3)NC(=O)CCl

InChI

InChI=1S/C17H17ClN8O3S2/c18-7-13(27)21-16-20-11(8-30-16)6-12-23-24-17(31-9-14(28)22-19)26(12)25-15(29)10-4-2-1-3-5-10/h1-5,8H,6-7,9,19H2,(H,22,28)(H,25,29)(H,20,21,27)

InChIKey

DTDADKQWIZRVSD-UHFFFAOYSA-N

Compound name

N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide

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]+	481.06264	200.8
[M+Na]+	503.04458	207.8
[M-H]-	479.04808	207.0
[M+NH4]+	498.08918	207.2
[M+K]+	519.01852	201.2
[M+H-H2O]+	463.05262	192.6
[M+HCOO]-	525.05356	210.4
[M+CH3COO]-	539.06921	236.0
[M+Na-2H]-	501.03003	200.3
[M]+	480.05481	206.4
[M]-	480.05591	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.06264

200.8

[M+Na]+

503.04458

207.8

[M-H]-

479.04808

207.0

[M+NH4]+

498.08918

207.2

[M+K]+

519.01852

201.2

[M+H-H2O]+

463.05262

192.6

[M+HCOO]-

525.05356

210.4

[M+CH3COO]-

539.06921

236.0

[M+Na-2H]-

501.03003

200.3

[M]+

480.05481

206.4

[M]-

480.05591

206.4

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

Chembl244489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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