128742-31-4 (C15H15N3O2S)

Structural Information

Molecular Formula

C₁₅H₁₅N₃O₂S

SMILES

COC1=CC=CC(=C1O)/C=N/NC(=S)NC2=CC=CC=C2

InChI

InChI=1S/C15H15N3O2S/c1-20-13-9-5-6-11(14(13)19)10-16-18-15(21)17-12-7-3-2-4-8-12/h2-10,19H,1H3,(H2,17,18,21)/b16-10+

InChIKey

AGFSOPAIQRPBHK-MHWRWJLKSA-N

Compound name

1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea

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]+	302.095776	167.1
[M+Na]+	324.077718	172.9
[M-H]-	300.081224	173.7
[M+NH4]+	319.122323	181.6
[M+K]+	340.051658	167.9
[M+H-H2O]+	284.085760	158.6
[M+HCOO]-	346.086701	188.6
[M+CH3COO]-	360.102351	207.5
[M+Na-2H]-	322.063166	170.9
[M]+	301.08795142	167.8
[M]-	301.08904858	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.095776

167.1

[M+Na]+

324.077718

172.9

[M-H]-

300.081224

173.7

[M+NH4]+

319.122323

181.6

[M+K]+

340.051658

167.9

[M+H-H2O]+

284.085760

158.6

[M+HCOO]-

346.086701

188.6

[M+CH3COO]-

360.102351

207.5

[M+Na-2H]-

322.063166

170.9

[M]+

301.08795142

167.8

[M]-

301.08904858

167.8

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

128742-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe