PubChemLite - 1,2,4-thiadiazole-3-ethanethioic acid, 5-amino-alpha-[(triphenylmethoxy)imino]-, s-2-benzothiazolyl ester, (alphaz)- (C30H21N5O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O/N=C(/C4=NSC(=N4)N)\C(=O)SC5=NC6=CC=CC=C6S5

InChI

InChI=1S/C30H21N5O2S3/c31-28-33-26(35-40-28)25(27(36)39-29-32-23-18-10-11-19-24(23)38-29)34-37-30(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H,(H2,31,33,35)/b34-25-

InChIKey

OOEJURIZMJWXJB-NQUVTRGKSA-N

Compound name

S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoethanethioate

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]+	580.09303	227.3
[M+Na]+	602.07497	235.9
[M-H]-	578.07847	240.1
[M+NH4]+	597.11957	232.0
[M+K]+	618.04891	227.1
[M+H-H2O]+	562.08301	220.3
[M+HCOO]-	624.08395	235.4
[M+CH3COO]-	638.09960	233.8
[M+Na-2H]-	600.06042	230.6
[M]+	579.08520	231.0
[M]-	579.08630	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.09303

227.3

[M+Na]+

602.07497

235.9

[M-H]-

578.07847

240.1

[M+NH4]+

597.11957

232.0

[M+K]+

618.04891

227.1

[M+H-H2O]+

562.08301

220.3

[M+HCOO]-

624.08395

235.4

[M+CH3COO]-

638.09960

233.8

[M+Na-2H]-

600.06042

230.6

[M]+

579.08520

231.0

[M]-

579.08630

231.0

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

1,2,4-thiadiazole-3-ethanethioic acid, 5-amino-alpha-[(triphenylmethoxy)imino]-, s-2-benzothiazolyl ester, (alphaz)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe