131528-80-8 (C33H29N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NCC2C(=O)N(C(=S)N(C2=O)NC(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4O)C5=CC=CC=C5OC

InChI

InChI=1S/C33H29N5O5S/c1-21-9-3-5-11-26(21)35-20-25-31(41)37(27-12-6-8-14-29(27)43-2)33(44)38(32(25)42)36-30(40)22-15-17-24(18-16-22)34-19-23-10-4-7-13-28(23)39/h3-19,25,35,39H,20H2,1-2H3,(H,36,40)

InChIKey

AMCHNVMAUNLEQR-UHFFFAOYSA-N

Compound name

4-[(2-hydroxyphenyl)methylideneamino]-N-[3-(2-methoxyphenyl)-5-[(2-methylanilino)methyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzamide

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]+	608.196236	246.8
[M+Na]+	630.178178	250.4
[M-H]-	606.181684	258.6
[M+NH4]+	625.222783	244.6
[M+K]+	646.152118	242.7
[M+H-H2O]+	590.186220	232.3
[M+HCOO]-	652.187161	259.6
[M+CH3COO]-	666.202811	269.6
[M+Na-2H]-	628.163626	244.1
[M]+	607.18841142	247.1
[M]-	607.18950858	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.196236

246.8

[M+Na]+

630.178178

250.4

[M-H]-

606.181684

258.6

[M+NH4]+

625.222783

244.6

[M+K]+

646.152118

242.7

[M+H-H2O]+

590.186220

232.3

[M+HCOO]-

652.187161

259.6

[M+CH3COO]-

666.202811

269.6

[M+Na-2H]-

628.163626

244.1

[M]+

607.18841142

247.1

[M]-

607.18950858

247.1

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

131528-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe