CID 688395

4-(boc-aminomethyl)phenyl isothiocyanate

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂S

SMILES

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)N=C=S

InChI

InChI=1S/C13H16N2O2S/c1-13(2,3)17-12(16)14-8-10-4-6-11(7-5-10)15-9-18/h4-7H,8H2,1-3H3,(H,14,16)

InChIKey

FZQIQTXXAATZOS-UHFFFAOYSA-N

Compound name

tert-butyl N-[(4-isothiocyanatophenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 264.09326 Da
Monoisotopic Mass: 3.8
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]+	265.100536	161.3
[M+Na]+	287.082478	167.7
[M-H]-	263.085984	166.2
[M+NH4]+	282.127083	178.7
[M+K]+	303.056418	164.6
[M+H-H2O]+	247.090520	154.3
[M+HCOO]-	309.091461	181.1
[M+CH3COO]-	323.107111	200.5
[M+Na-2H]-	285.067926	164.4
[M]+	264.09271142	164.7
[M]-	264.09380858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe