PubChemLite - Dtxsid6072556 (C23H21N3O8S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=C2)S(=O)(=O)O)OC1=CC=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C

InChI

InChI=1S/C23H21N3O8S2/c1-3-25-20-14-18(36(31,32)33)12-13-21(20)34-22(25)7-5-4-6-19-15(2)24-26(23(19)27)16-8-10-17(11-9-16)35(28,29)30/h4-14H,3H2,1-2H3,(H,28,29,30)(H,31,32,33)

InChIKey

WSJGSBXLYGLAKX-UHFFFAOYSA-N

Compound name

3-ethyl-2-[4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1,3-benzoxazole-5-sulfonic acid

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]+	532.08428	226.3
[M+Na]+	554.06622	235.0
[M-H]-	530.06972	232.1
[M+NH4]+	549.11082	230.7
[M+K]+	570.04016	229.2
[M+H-H2O]+	514.07426	221.8
[M+HCOO]-	576.07520	230.0
[M+CH3COO]-	590.09085	234.2
[M+Na-2H]-	552.05167	224.5
[M]+	531.07645	232.6
[M]-	531.07755	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.08428

226.3

[M+Na]+

554.06622

235.0

[M-H]-

530.06972

232.1

[M+NH4]+

549.11082

230.7

[M+K]+

570.04016

229.2

[M+H-H2O]+

514.07426

221.8

[M+HCOO]-

576.07520

230.0

[M+CH3COO]-

590.09085

234.2

[M+Na-2H]-

552.05167

224.5

[M]+

531.07645

232.6

[M]-

531.07755

232.6

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

Dtxsid6072556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe