618071-85-5 (C29H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CCC5=CC=CC=C5)/C2=O

InChI

InChI=1S/C29H25N3O3S2/c1-18-12-13-19(2)22(16-18)30-24(33)17-32-23-11-7-6-10-21(23)25(27(32)34)26-28(35)31(29(36)37-26)15-14-20-8-4-3-5-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,30,33)/b26-25-

InChIKey

YOSHGZCQAYNENL-QPLCGJKRSA-N

Compound name

N-(2,5-dimethylphenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide

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]+	528.140976	228.8
[M+Na]+	550.122918	237.0
[M-H]-	526.126424	240.0
[M+NH4]+	545.167523	237.4
[M+K]+	566.096858	227.9
[M+H-H2O]+	510.130960	221.5
[M+HCOO]-	572.131901	237.1
[M+CH3COO]-	586.147551	235.8
[M+Na-2H]-	548.108366	220.7
[M]+	527.13315142	231.9
[M]-	527.13424858	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.140976

228.8

[M+Na]+

550.122918

237.0

[M-H]-

526.126424

240.0

[M+NH4]+

545.167523

237.4

[M+K]+

566.096858

227.9

[M+H-H2O]+

510.130960

221.5

[M+HCOO]-

572.131901

237.1

[M+CH3COO]-

586.147551

235.8

[M+Na-2H]-

548.108366

220.7

[M]+

527.13315142

231.9

[M]-

527.13424858

231.9

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

618071-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe