PubChemLite - 617697-10-6 (C29H24N2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H24N2O4S2/c1-3-15-34-22-13-11-20(12-14-22)17-24-27(32)31-26(23-10-7-16-36-23)25(19(2)30-29(31)37-24)28(33)35-18-21-8-5-4-6-9-21/h3-14,16-17,26H,1,15,18H2,2H3/b24-17+

InChIKey

NRRSMQDXOJMBPJ-JJIBRWJFSA-N

Compound name

benzyl (2E)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-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	229.9
[M+Na]+	551.10696	240.9
[M-H]-	527.11046	242.4
[M+NH4]+	546.15156	238.7
[M+K]+	567.08090	232.4
[M+H-H2O]+	511.11500	221.9
[M+HCOO]-	573.11594	242.8
[M+CH3COO]-	587.13159	238.5
[M+Na-2H]-	549.09241	224.8
[M]+	528.11719	239.6
[M]-	528.11829	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.12502

229.9

[M+Na]+

551.10696

240.9

[M-H]-

527.11046

242.4

[M+NH4]+

546.15156

238.7

[M+K]+

567.08090

232.4

[M+H-H2O]+

511.11500

221.9

[M+HCOO]-

573.11594

242.8

[M+CH3COO]-

587.13159

238.5

[M+Na-2H]-

549.09241

224.8

[M]+

528.11719

239.6

[M]-

528.11829

239.6

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

617697-10-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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