CID 71440643

Dtxsid70849660

Structural Information

Molecular Formula
C10H14N2O4
SMILES
CCOC(=O)[C@H](CCCCN=C=O)N=C=O
InChI
InChI=1S/C10H14N2O4/c1-2-16-10(15)9(12-8-14)5-3-4-6-11-7-13/h9H,2-6H2,1H3/t9-/m0/s1
InChIKey
IGWTZHMYJZZIGC-VIFPVBQESA-N
Compound name
ethyl (2S)-2,6-diisocyanatohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

38
Patents

226.09535 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.102626 149.0
[M+Na]+ 249.084568 154.7
[M-H]- 225.088074 151.6
[M+NH4]+ 244.129173 167.7
[M+K]+ 265.058508 155.0
[M+H-H2O]+ 209.092610 142.3
[M+HCOO]- 271.093551 176.6
[M+CH3COO]- 285.109201 197.5
[M+Na-2H]- 247.070016 153.2
[M]+ 226.09480142 154.8
[M]- 226.09589858 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe