CID 11345010

171505-66-1

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

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

InChI

InChI=1S/C12H13NO3/c1-12(2,3)16-11(15)9-5-4-6-10(7-9)13-8-14/h4-7H,1-3H3

InChIKey

YWTCJKDWTQSPIX-UHFFFAOYSA-N

Compound name

tert-butyl 3-isocyanatobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 219.08954 Da
Monoisotopic Mass: 3.6
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]+	220.096816	146.8
[M+Na]+	242.078758	154.6
[M-H]-	218.082264	152.1
[M+NH4]+	237.123363	165.9
[M+K]+	258.052698	153.6
[M+H-H2O]+	202.086800	140.7
[M+HCOO]-	264.087741	171.7
[M+CH3COO]-	278.103391	191.6
[M+Na-2H]-	240.064206	153.2
[M]+	219.08899142	150.2
[M]-	219.09008858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe