CID 62667049

Tert-butyl n-[4-(carbamothioylmethyl)phenyl]carbamate

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂S

SMILES

CC(C)(C)OC(=O)NC1=CC=C(C=C1)CC(=S)N

InChI

InChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-10-6-4-9(5-7-10)8-11(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H,15,16)

InChIKey

CWQQEZZFASCECK-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-(2-amino-2-sulfanylideneethyl)phenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.1089 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

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]+	267.116176	162.5
[M+Na]+	289.098118	167.7
[M-H]-	265.101624	165.3
[M+NH4]+	284.142723	178.7
[M+K]+	305.072058	164.5
[M+H-H2O]+	249.106160	155.8
[M+HCOO]-	311.107101	178.9
[M+CH3COO]-	325.122751	199.9
[M+Na-2H]-	287.083566	163.1
[M]+	266.10835142	163.2
[M]-	266.10944858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.