PubChemLite - 623935-25-1 (C28H23N5O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=CS5)S3)C6=CC=CC=C6

InChI

InChI=1S/C28H23N5O2S2/c1-18(2)17-35-22-12-10-19(11-13-22)25-20(16-32(30-25)21-7-4-3-5-8-21)15-24-27(34)33-28(37-24)29-26(31-33)23-9-6-14-36-23/h3-16,18H,17H2,1-2H3/b24-15-

InChIKey

RVQIZEUDGTUJPA-IWIPYMOSSA-N

Compound name

(5Z)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[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]+	526.13661	222.6
[M+Na]+	548.11855	237.2
[M-H]-	524.12205	238.2
[M+NH4]+	543.16315	232.5
[M+K]+	564.09249	230.4
[M+H-H2O]+	508.12659	217.2
[M+HCOO]-	570.12753	237.1
[M+CH3COO]-	584.14318	232.9
[M+Na-2H]-	546.10400	213.8
[M]+	525.12878	234.1
[M]-	525.12988	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.13661

222.6

[M+Na]+

548.11855

237.2

[M-H]-

524.12205

238.2

[M+NH4]+

543.16315

232.5

[M+K]+

564.09249

230.4

[M+H-H2O]+

508.12659

217.2

[M+HCOO]-

570.12753

237.1

[M+CH3COO]-

584.14318

232.9

[M+Na-2H]-

546.10400

213.8

[M]+

525.12878

234.1

[M]-

525.12988

234.1

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

623935-25-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe