CID 688613

N-boc-4-isothiocyanatoaniline

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C12H14N2O2S/c1-12(2,3)16-11(15)14-10-6-4-9(5-7-10)13-8-17/h4-7H,1-3H3,(H,14,15)

InChIKey

KMOFDGFIFPIQCT-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-isothiocyanatophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 250.0776 Da
Monoisotopic Mass: 3.9
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]+	251.084876	156.9
[M+Na]+	273.066818	163.7
[M-H]-	249.070324	162.0
[M+NH4]+	268.111423	174.9
[M+K]+	289.040758	160.8
[M+H-H2O]+	233.074860	150.0
[M+HCOO]-	295.075801	177.0
[M+CH3COO]-	309.091451	197.5
[M+Na-2H]-	271.052266	160.5
[M]+	250.07705142	159.9
[M]-	250.07814858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe