PubChemLite - 606955-38-8 (C27H19N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=CC=CC=C12)C3=NN4C(=O)/C(=C\C5=CC=C(C=C5)OCC6=CC=CC=C6)/SC4=N3

InChI

InChI=1S/C27H19N3O3S/c1-17-21-9-5-6-10-22(21)33-24(17)25-28-27-30(29-25)26(31)23(34-27)15-18-11-13-20(14-12-18)32-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3/b23-15+

InChIKey

TXRKCDZIRUVMIL-HZHRSRAPSA-N

Compound name

(5E)-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

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]+	466.12200	211.8
[M+Na]+	488.10394	226.2
[M-H]-	464.10744	226.9
[M+NH4]+	483.14854	223.4
[M+K]+	504.07788	219.8
[M+H-H2O]+	448.11198	204.5
[M+HCOO]-	510.11292	230.8
[M+CH3COO]-	524.12857	223.3
[M+Na-2H]-	486.08939	209.0
[M]+	465.11417	222.8
[M]-	465.11527	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.12200

211.8

[M+Na]+

488.10394

226.2

[M-H]-

464.10744

226.9

[M+NH4]+

483.14854

223.4

[M+K]+

504.07788

219.8

[M+H-H2O]+

448.11198

204.5

[M+HCOO]-

510.11292

230.8

[M+CH3COO]-

524.12857

223.3

[M+Na-2H]-

486.08939

209.0

[M]+

465.11417

222.8

[M]-

465.11527

222.8

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

606955-38-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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