CID 5238587

4-pentylphenyl isocyanate

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CCCCCC1=CC=C(C=C1)N=C=O

InChI

InChI=1S/C12H15NO/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-14/h6-9H,2-5H2,1H3

InChIKey

PWOKMYGXLFAPHI-UHFFFAOYSA-N

Compound name

1-isocyanato-4-pentylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 226
Patents: 189.11537 Da
Monoisotopic Mass: 4.9
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]+	190.12265	141.5
[M+Na]+	212.10459	148.8
[M-H]-	188.10809	146.4
[M+NH4]+	207.14919	161.9
[M+K]+	228.07853	146.4
[M+H-H2O]+	172.11263	135.0
[M+HCOO]-	234.11357	168.3
[M+CH3COO]-	248.12922	188.6
[M+Na-2H]-	210.09004	148.3
[M]+	189.11482	144.1
[M]-	189.11592	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe