PubChemLite - 612076-56-9 (C23H19ClN2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC(=CC=C3)Cl)/SC2=N1)C4=CC=C(C=C4)SC)C(=O)OC

InChI

InChI=1S/C23H19ClN2O3S2/c1-13-19(22(28)29-2)20(15-7-9-17(30-3)10-8-15)26-21(27)18(31-23(26)25-13)12-14-5-4-6-16(24)11-14/h4-12,20H,1-3H3/b18-12+

InChIKey

MWNRFYZXNPBGIT-LDADJPATSA-N

Compound name

methyl (2E)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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]+	471.05983	208.4
[M+Na]+	493.04177	220.9
[M-H]-	469.04527	217.7
[M+NH4]+	488.08637	219.3
[M+K]+	509.01571	212.0
[M+H-H2O]+	453.04981	201.2
[M+HCOO]-	515.05075	214.5
[M+CH3COO]-	529.06640	218.0
[M+Na-2H]-	491.02722	204.8
[M]+	470.05200	218.2
[M]-	470.05310	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.05983

208.4

[M+Na]+

493.04177

220.9

[M-H]-

469.04527

217.7

[M+NH4]+

488.08637

219.3

[M+K]+

509.01571

212.0

[M+H-H2O]+

453.04981

201.2

[M+HCOO]-

515.05075

214.5

[M+CH3COO]-

529.06640

218.0

[M+Na-2H]-

491.02722

204.8

[M]+

470.05200

218.2

[M]-

470.05310

218.2

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

612076-56-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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