PubChemLite - 89604-92-2 (C20H22N4O4S3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-

InChIKey

RCZJVHXVCSKDKB-OYKKKHCWSA-N

Compound name

tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy-2-methylpropanoate

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]+	479.08760	214.9
[M+Na]+	501.06954	221.6
[M-H]-	477.07304	220.2
[M+NH4]+	496.11414	225.4
[M+K]+	517.04348	217.0
[M+H-H2O]+	461.07758	209.4
[M+HCOO]-	523.07852	219.9
[M+CH3COO]-	537.09417	234.1
[M+Na-2H]-	499.05499	215.8
[M]+	478.07977	222.6
[M]-	478.08087	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.08760

214.9

[M+Na]+

501.06954

221.6

[M-H]-

477.07304

220.2

[M+NH4]+

496.11414

225.4

[M+K]+

517.04348

217.0

[M+H-H2O]+

461.07758

209.4

[M+HCOO]-

523.07852

219.9

[M+CH3COO]-

537.09417

234.1

[M+Na-2H]-

499.05499

215.8

[M]+

478.07977

222.6

[M]-

478.08087

222.6

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

89604-92-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe