CID 112168

69878-18-8

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₅

SMILES

C(CCN=C=O)CC(C(=O)OCCN=C=O)N=C=O

InChI

InChI=1S/C11H13N3O5/c15-7-12-4-2-1-3-10(14-9-17)11(18)19-6-5-13-8-16/h10H,1-6H2

InChIKey

GNDOBZLRZOCGAS-UHFFFAOYSA-N

Compound name

2-isocyanatoethyl 2,6-diisocyanatohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2979
Patents: 267.0855 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]+	268.092776	155.8
[M+Na]+	290.074718	161.0
[M-H]-	266.078224	159.5
[M+NH4]+	285.119323	172.8
[M+K]+	306.048658	161.4
[M+H-H2O]+	250.082760	148.0
[M+HCOO]-	312.083701	186.0
[M+CH3COO]-	326.099351	207.9
[M+Na-2H]-	288.060166	160.5
[M]+	267.08495142	162.9
[M]-	267.08604858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe