CID 2733384

4-(heptyloxy)phenyl isocyanate

Structural Information

Molecular Formula

C₁₄H₁₉NO₂

SMILES

CCCCCCCOC1=CC=C(C=C1)N=C=O

InChI

InChI=1S/C14H19NO2/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)15-12-16/h7-10H,2-6,11H2,1H3

InChIKey

KJMZSDMQWFWLCX-UHFFFAOYSA-N

Compound name

1-heptoxy-4-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 233.14159 Da
Monoisotopic Mass: 5.7
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]+	234.148866	154.0
[M+Na]+	256.130808	160.4
[M-H]-	232.134314	158.4
[M+NH4]+	251.175413	172.4
[M+K]+	272.104748	157.9
[M+H-H2O]+	216.138850	146.8
[M+HCOO]-	278.139791	180.3
[M+CH3COO]-	292.155441	196.7
[M+Na-2H]-	254.116256	159.6
[M]+	233.14104142	158.7
[M]-	233.14213858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe