CID 4112112

Butyl 4-isocyanatobenzoate

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

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

InChI

InChI=1S/C12H13NO3/c1-2-3-8-16-12(15)10-4-6-11(7-5-10)13-9-14/h4-7H,2-3,8H2,1H3

InChIKey

PVCGQSQNUXNTNA-UHFFFAOYSA-N

Compound name

butyl 4-isocyanatobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 219.08954 Da
Monoisotopic Mass: 4.7
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]+	220.09682	147.0
[M+Na]+	242.07876	154.3
[M-H]-	218.08226	152.0
[M+NH4]+	237.12336	165.9
[M+K]+	258.05270	152.8
[M+H-H2O]+	202.08680	140.2
[M+HCOO]-	264.08774	173.5
[M+CH3COO]-	278.10339	192.0
[M+Na-2H]-	240.06421	152.6
[M]+	219.08899	151.0
[M]-	219.09009	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe