312938-63-9 (C26H27N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H27N3O5S/c1-15-22(25(31)34-6)23(17-9-12-19(32-4)20(14-17)33-5)29-24(30)21(35-26(29)27-15)13-16-7-10-18(11-8-16)28(2)3/h7-14,23H,1-6H3/b21-13+

InChIKey

XKEPLSLKPBYNAE-FYJGNVAPSA-N

Compound name

methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-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]+	494.174416	220.1
[M+Na]+	516.156358	229.5
[M-H]-	492.159864	230.8
[M+NH4]+	511.200963	228.6
[M+K]+	532.130298	224.9
[M+H-H2O]+	476.164400	210.0
[M+HCOO]-	538.165341	236.2
[M+CH3COO]-	552.180991	245.6
[M+Na-2H]-	514.141806	216.4
[M]+	493.16659142	231.3
[M]-	493.16768858	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.174416

220.1

[M+Na]+

516.156358

229.5

[M-H]-

492.159864

230.8

[M+NH4]+

511.200963

228.6

[M+K]+

532.130298

224.9

[M+H-H2O]+

476.164400

210.0

[M+HCOO]-

538.165341

236.2

[M+CH3COO]-

552.180991

245.6

[M+Na-2H]-

514.141806

216.4

[M]+

493.16659142

231.3

[M]-

493.16768858

231.3

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

312938-63-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe