CID 589806

Ethyl 3-isocyanatobenzoate

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

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

InChI

InChI=1S/C10H9NO3/c1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-6H,2H2,1H3

InChIKey

UPXGGIRFDZENRD-UHFFFAOYSA-N

Compound name

ethyl 3-isocyanatobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 441
Patents: 191.05824 Da
Monoisotopic Mass: 3.3
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]+	192.06552	137.6
[M+Na]+	214.04746	145.8
[M-H]-	190.05096	143.0
[M+NH4]+	209.09206	157.6
[M+K]+	230.02140	144.8
[M+H-H2O]+	174.05550	131.2
[M+HCOO]-	236.05644	164.8
[M+CH3COO]-	250.07209	185.9
[M+Na-2H]-	212.03291	144.3
[M]+	191.05769	140.9
[M]-	191.05879	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe