PubChemLite - 617698-61-0 (C23H22N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=CC=C3OC)/SC2=N1)C4=CC=CS4)C(=O)OCCOC

InChI

InChI=1S/C23H22N2O5S2/c1-14-19(22(27)30-11-10-28-2)20(17-9-6-12-31-17)25-21(26)18(32-23(25)24-14)13-15-7-4-5-8-16(15)29-3/h4-9,12-13,20H,10-11H2,1-3H3/b18-13+

InChIKey

JWYPZDZFGVBOKP-QGOAFFKASA-N

Compound name

2-methoxyethyl (2E)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	471.10430	211.7
[M+Na]+	493.08624	223.3
[M-H]-	469.08974	221.7
[M+NH4]+	488.13084	223.5
[M+K]+	509.06018	217.3
[M+H-H2O]+	453.09428	205.0
[M+HCOO]-	515.09522	225.2
[M+CH3COO]-	529.11087	221.8
[M+Na-2H]-	491.07169	207.7
[M]+	470.09647	224.3
[M]-	470.09757	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.10430

211.7

[M+Na]+

493.08624

223.3

[M-H]-

469.08974

221.7

[M+NH4]+

488.13084

223.5

[M+K]+

509.06018

217.3

[M+H-H2O]+

453.09428

205.0

[M+HCOO]-

515.09522

225.2

[M+CH3COO]-

529.11087

221.8

[M+Na-2H]-

491.07169

207.7

[M]+

470.09647

224.3

[M]-

470.09757

224.3

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

617698-61-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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