CID 2759394

Methyl 6-isocyanatohexanoate

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

COC(=O)CCCCCN=C=O

InChI

InChI=1S/C8H13NO3/c1-12-8(11)5-3-2-4-6-9-7-10/h2-6H2,1H3

InChIKey

GDUIXXVCMDFRFQ-UHFFFAOYSA-N

Compound name

methyl 6-isocyanatohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 171.08954 Da
Monoisotopic Mass: 1.9
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]+	172.096816	136.4
[M+Na]+	194.078758	143.1
[M-H]-	170.082264	137.8
[M+NH4]+	189.123363	157.2
[M+K]+	210.052698	143.3
[M+H-H2O]+	154.086800	130.8
[M+HCOO]-	216.087741	162.4
[M+CH3COO]-	230.103391	183.4
[M+Na-2H]-	192.064206	142.0
[M]+	171.08899142	141.0
[M]-	171.09008858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe