PubChemLite - [2-(5-mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester (C19H18N4O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)N[C@H](CC(=O)NC2=NNC(=S)S2)C3=CC=CC=C3

InChI

InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1

InChIKey

AWAKNMKLVLWIIQ-OAHLLOKOSA-N

Compound name

benzyl N-[(1R)-3-oxo-1-phenyl-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]carbamate

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]+	415.08931	188.2
[M+Na]+	437.07125	197.1
[M+NH4]+	432.11585	193.4
[M+K]+	453.04519	190.2
[M-H]-	413.07475	191.8
[M+Na-2H]-	435.05670	195.2
[M]+	414.08148	190.9
[M]-	414.08258	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.08931

188.2

[M+Na]+

437.07125

197.1

[M+NH4]+

432.11585

193.4

[M+K]+

453.04519

190.2

[M-H]-

413.07475

191.8

[M+Na-2H]-

435.05670

195.2

[M]+

414.08148

190.9

[M]-

414.08258

190.9

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

[2-(5-mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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