PubChemLite - 618072-25-6 (C26H29N3O4S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)/C=C\2/C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCCOC)C4=CC=CS4

InChI

InChI=1S/C26H29N3O4S2/c1-5-28(6-2)19-11-9-18(10-12-19)16-21-24(30)29-23(20-8-7-15-34-20)22(17(3)27-26(29)35-21)25(31)33-14-13-32-4/h7-12,15-16,23H,5-6,13-14H2,1-4H3/b21-16-

InChIKey

CBGBLBWVNWCXNA-PGMHBOJBSA-N

Compound name

2-methoxyethyl (2Z)-2-[[4-(diethylamino)phenyl]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]+	512.16722	224.5
[M+Na]+	534.14916	234.0
[M-H]-	510.15266	235.1
[M+NH4]+	529.19376	234.8
[M+K]+	550.12310	227.9
[M+H-H2O]+	494.15720	216.8
[M+HCOO]-	556.15814	237.9
[M+CH3COO]-	570.17379	243.4
[M+Na-2H]-	532.13461	219.5
[M]+	511.15939	237.1
[M]-	511.16049	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.16722

224.5

[M+Na]+

534.14916

234.0

[M-H]-

510.15266

235.1

[M+NH4]+

529.19376

234.8

[M+K]+

550.12310

227.9

[M+H-H2O]+

494.15720

216.8

[M+HCOO]-

556.15814

237.9

[M+CH3COO]-

570.17379

243.4

[M+Na-2H]-

532.13461

219.5

[M]+

511.15939

237.1

[M]-

511.16049

237.1

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

618072-25-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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