CID 3445675

Ethyl 6-isocyanatohexanoate

Structural Information

Molecular Formula

C₉H₁₅NO₃

SMILES

CCOC(=O)CCCCCN=C=O

InChI

InChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-7-10-8-11/h2-7H2,1H3

InChIKey

ZCLBSYCOBSMTMV-UHFFFAOYSA-N

Compound name

ethyl 6-isocyanatohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 193
Patents: 185.1052 Da
Monoisotopic Mass: 2.3
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]+	186.11248	141.0
[M+Na]+	208.09442	147.3
[M-H]-	184.09792	142.3
[M+NH4]+	203.13902	161.3
[M+K]+	224.06836	147.2
[M+H-H2O]+	168.10246	135.2
[M+HCOO]-	230.10340	166.7
[M+CH3COO]-	244.11905	186.5
[M+Na-2H]-	206.07987	146.1
[M]+	185.10465	146.0
[M]-	185.10575	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe