CID 15932353

4-phenylbutyl isocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

C1=CC=C(C=C1)CCCCN=C=O

InChI

InChI=1S/C11H13NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

InChIKey

WSOBVWCVIBTPPD-UHFFFAOYSA-N

Compound name

4-isocyanatobutylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 265
Patents: 175.09972 Da
Monoisotopic Mass: 3.7
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]+	176.10700	137.4
[M+Na]+	198.08894	144.1
[M-H]-	174.09244	142.0
[M+NH4]+	193.13354	157.9
[M+K]+	214.06288	141.9
[M+H-H2O]+	158.09698	130.8
[M+HCOO]-	220.09792	164.5
[M+CH3COO]-	234.11357	184.5
[M+Na-2H]-	196.07439	145.4
[M]+	175.09917	139.1
[M]-	175.10027	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe