PubChemLite - Rwj-445167 (C18H24N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(N(C2=O)CC(=O)NCCON=C(N)N)C

InChI

InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)

InChIKey

GHCPCZIUEYRYJT-UHFFFAOYSA-N

Compound name

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxopyridin-1-yl]acetamide

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]+	437.16018	199.2
[M+Na]+	459.14212	203.3
[M-H]-	435.14562	204.6
[M+NH4]+	454.18672	205.9
[M+K]+	475.11606	199.6
[M+H-H2O]+	419.15016	188.7
[M+HCOO]-	481.15110	218.6
[M+CH3COO]-	495.16675	240.8
[M+Na-2H]-	457.12757	201.1
[M]+	436.15235	201.2
[M]-	436.15345	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.16018

199.2

[M+Na]+

459.14212

203.3

[M-H]-

435.14562

204.6

[M+NH4]+

454.18672

205.9

[M+K]+

475.11606

199.6

[M+H-H2O]+

419.15016

188.7

[M+HCOO]-

481.15110

218.6

[M+CH3COO]-

495.16675

240.8

[M+Na-2H]-

457.12757

201.1

[M]+

436.15235

201.2

[M]-

436.15345

201.2

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

Rwj-445167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe