PubChemLite - 101038-01-1 (C25H23Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N3C(=O)/C(=C\C4=CC=C(C=C4)N(CCCl)CCCl)/SC3=S

InChI

InChI=1S/C25H23Cl2N3O3S2/c26-9-11-29(12-10-27)18-7-5-16(6-8-18)13-22-23(31)30(25(34)35-22)21(24(32)33)14-17-15-28-20-4-2-1-3-19(17)20/h1-8,13,15,21,28H,9-12,14H2,(H,32,33)/b22-13+

InChIKey

XPDGOEPUOYFMNM-LPYMAVHISA-N

Compound name

2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic 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]+	548.06308	224.9
[M+Na]+	570.04502	232.1
[M-H]-	546.04852	231.6
[M+NH4]+	565.08962	233.4
[M+K]+	586.01896	223.3
[M+H-H2O]+	530.05306	219.8
[M+HCOO]-	592.05400	223.1
[M+CH3COO]-	606.06965	230.9
[M+Na-2H]-	568.03047	217.5
[M]+	547.05525	231.9
[M]-	547.05635	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.06308

224.9

[M+Na]+

570.04502

232.1

[M-H]-

546.04852

231.6

[M+NH4]+

565.08962

233.4

[M+K]+

586.01896

223.3

[M+H-H2O]+

530.05306

219.8

[M+HCOO]-

592.05400

223.1

[M+CH3COO]-

606.06965

230.9

[M+Na-2H]-

568.03047

217.5

[M]+

547.05525

231.9

[M]-

547.05635

231.9

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

101038-01-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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