PubChemLite - Dtxsid5064702 (C25H23Cl2N2O4S2)

Structural Information

Molecular Formula

SMILES

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(=O)O

InChI

InChI=1S/C25H22Cl2N2O4S2/c1-2-15(11-22-28(9-7-24(30)31)18-13-16(26)3-5-20(18)34-22)12-23-29(10-8-25(32)33)19-14-17(27)4-6-21(19)35-23/h3-6,11-14H,2,7-10H2,1H3,(H-,30,31,32,33)/p+1

InChIKey

DQSWTRXLMLPWPV-UHFFFAOYSA-O

Compound name

3-[2-[2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-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]+	550.05488	223.9
[M+Na]+	572.03682	231.6
[M-H]-	548.04032	227.6
[M+NH4]+	567.08142	232.9
[M+K]+	588.01076	218.1
[M+H-H2O]+	532.04486	223.1
[M+HCOO]-	594.04580	219.2
[M+CH3COO]-	608.06145	230.9
[M+Na-2H]-	570.02227	219.4
[M]+	549.04705	232.1
[M]-	549.04815	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.05488

223.9

[M+Na]+

572.03682

231.6

[M-H]-

548.04032

227.6

[M+NH4]+

567.08142

232.9

[M+K]+

588.01076

218.1

[M+H-H2O]+

532.04486

223.1

[M+HCOO]-

594.04580

219.2

[M+CH3COO]-

608.06145

230.9

[M+Na-2H]-

570.02227

219.4

[M]+

549.04705

232.1

[M]-

549.04815

232.1

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

Dtxsid5064702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe