PubChemLite - 79044-54-5 (C22H22Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N(CCC(=O)OC)CCC(=O)OC)N=NC2=NC3=CC(=C(C=C3S2)Cl)Cl

InChI

InChI=1S/C22H22Cl2N4O4S/c1-13-10-14(28(8-6-20(29)31-2)9-7-21(30)32-3)4-5-17(13)26-27-22-25-18-11-15(23)16(24)12-19(18)33-22/h4-5,10-12H,6-9H2,1-3H3

InChIKey

LPUHXJDARPBXOF-UHFFFAOYSA-N

Compound name

methyl 3-[4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)-3-methylanilino]propanoate

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]+	509.08116	219.6
[M+Na]+	531.06310	228.2
[M-H]-	507.06660	230.1
[M+NH4]+	526.10770	231.1
[M+K]+	547.03704	223.8
[M+H-H2O]+	491.07114	211.5
[M+HCOO]-	553.07208	232.9
[M+CH3COO]-	567.08773	250.3
[M+Na-2H]-	529.04855	218.5
[M]+	508.07333	235.6
[M]-	508.07443	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.08116

219.6

[M+Na]+

531.06310

228.2

[M-H]-

507.06660

230.1

[M+NH4]+

526.10770

231.1

[M+K]+

547.03704

223.8

[M+H-H2O]+

491.07114

211.5

[M+HCOO]-

553.07208

232.9

[M+CH3COO]-

567.08773

250.3

[M+Na-2H]-

529.04855

218.5

[M]+

508.07333

235.6

[M]-

508.07443

235.6

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

79044-54-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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