CID 58710803

(3-isocyanatopropoxy)benzene

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

C1=CC=C(C=C1)OCCCN=C=O

InChI

InChI=1S/C10H11NO2/c12-9-11-7-4-8-13-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

InChIKey

BHNPMIFUYRTISC-UHFFFAOYSA-N

Compound name

3-isocyanatopropoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 177.07898 Da
Monoisotopic Mass: 3.4
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]+	178.086256	135.9
[M+Na]+	200.068198	143.0
[M-H]-	176.071704	140.6
[M+NH4]+	195.112803	156.2
[M+K]+	216.042138	141.5
[M+H-H2O]+	160.076240	129.2
[M+HCOO]-	222.077181	163.5
[M+CH3COO]-	236.092831	183.5
[M+Na-2H]-	198.053646	144.4
[M]+	177.07843142	138.7
[M]-	177.07952858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe