PubChemLite - Mkt-077 (C21H22N3OS2)

Structural Information

Molecular Formula

SMILES

CCN1/C(=C/C2=CC=CC=[N+]2CC)/S/C(=C/3\N(C4=CC=CC=C4S3)C)/C1=O

InChI

InChI=1S/C21H22N3OS2/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21/h6-14H,4-5H2,1-3H3/q+1/b21-19+

InChIKey

QLYHOWIZHHZGPV-XUTLUUPISA-N

Compound name

(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-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]+	397.12770	195.0
[M+Na]+	419.10964	207.3
[M-H]-	395.11314	203.6
[M+NH4]+	414.15424	208.7
[M+K]+	435.08358	193.3
[M+H-H2O]+	379.11768	190.7
[M+HCOO]-	441.11862	205.3
[M+CH3COO]-	455.13427	211.1
[M+Na-2H]-	417.09509	192.0
[M]+	396.11987	198.3
[M]-	396.12097	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.12770

195.0

[M+Na]+

419.10964

207.3

[M-H]-

395.11314

203.6

[M+NH4]+

414.15424

208.7

[M+K]+

435.08358

193.3

[M+H-H2O]+

379.11768

190.7

[M+HCOO]-

441.11862

205.3

[M+CH3COO]-

455.13427

211.1

[M+Na-2H]-

417.09509

192.0

[M]+

396.11987

198.3

[M]-

396.12097

198.3

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

Mkt-077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe