CID 4615331

Tert-butyl benzylcarbamate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14)

InChIKey

FWOBBEOKTITUHK-UHFFFAOYSA-N

Compound name

tert-butyl N-benzylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 695
Patents: 207.12593 Da
Monoisotopic Mass: 2.3
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]+	208.133206	147.9
[M+Na]+	230.115148	153.9
[M-H]-	206.118654	151.4
[M+NH4]+	225.159753	166.8
[M+K]+	246.089088	152.6
[M+H-H2O]+	190.123190	142.0
[M+HCOO]-	252.124131	170.7
[M+CH3COO]-	266.139781	187.5
[M+Na-2H]-	228.100596	154.3
[M]+	207.12538142	149.0
[M]-	207.12647858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe