CID 16205032

2-ethylhexyl (6-isocyanatohexyl)-carbamate

Structural Information

Molecular Formula
C16H30N2O3
SMILES
CCCCC(CC)COC(=O)NCCCCCCN=C=O
InChI
InChI=1S/C16H30N2O3/c1-3-5-10-15(4-2)13-21-16(20)18-12-9-7-6-8-11-17-14-19/h15H,3-13H2,1-2H3,(H,18,20)
InChIKey
BKSYWSWWJYBIRP-UHFFFAOYSA-N
Compound name
2-ethylhexyl N-(6-isocyanatohexyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

298.22565 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.23293 177.8
[M+Na]+ 321.21487 180.0
[M-H]- 297.21837 177.7
[M+NH4]+ 316.25947 193.0
[M+K]+ 337.18881 178.6
[M+H-H2O]+ 281.22291 170.1
[M+HCOO]- 343.22385 201.1
[M+CH3COO]- 357.23950 212.7
[M+Na-2H]- 319.20032 178.0
[M]+ 298.22510 183.8
[M]- 298.22620 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe