PubChemLite - 617697-11-7 (C29H24N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/C=C\C3=CC=CC=C3OC)/SC2=N1)C4=CC=CS4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C29H24N2O4S2/c1-19-25(28(33)35-18-20-10-4-3-5-11-20)26(23-16-9-17-36-23)31-27(32)24(37-29(31)30-19)15-8-13-21-12-6-7-14-22(21)34-2/h3-17,26H,18H2,1-2H3/b13-8-,24-15-

InChIKey

KWODEOVZNNVGQD-IUDNYTSFSA-N

Compound name

benzyl (2Z)-2-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]-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]+	529.12502	230.2
[M+Na]+	551.10696	241.3
[M-H]-	527.11046	242.8
[M+NH4]+	546.15156	239.1
[M+K]+	567.08090	232.8
[M+H-H2O]+	511.11500	222.3
[M+HCOO]-	573.11594	243.1
[M+CH3COO]-	587.13159	238.8
[M+Na-2H]-	549.09241	225.1
[M]+	528.11719	239.8
[M]-	528.11829	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.12502

230.2

[M+Na]+

551.10696

241.3

[M-H]-

527.11046

242.8

[M+NH4]+

546.15156

239.1

[M+K]+

567.08090

232.8

[M+H-H2O]+

511.11500

222.3

[M+HCOO]-

573.11594

243.1

[M+CH3COO]-

587.13159

238.8

[M+Na-2H]-

549.09241

225.1

[M]+

528.11719

239.8

[M]-

528.11829

239.8

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

617697-11-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe