CID 93998

54634-94-5

Structural Information

Molecular Formula
C17H24N2O3
SMILES
CCCCC(CC)COC(=O)NC1=CC=CC(=C1)CN=C=O
InChI
InChI=1S/C17H24N2O3/c1-3-5-7-14(4-2)12-22-17(21)19-16-9-6-8-15(10-16)11-18-13-20/h6,8-10,14H,3-5,7,11-12H2,1-2H3,(H,19,21)
InChIKey
HZXOAHQYDYYYQI-UHFFFAOYSA-N
Compound name
2-ethylhexyl N-[3-(isocyanatomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

304.17868 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.185956 175.0
[M+Na]+ 327.167898 178.9
[M-H]- 303.171404 178.9
[M+NH4]+ 322.212503 189.9
[M+K]+ 343.141838 176.7
[M+H-H2O]+ 287.175940 166.7
[M+HCOO]- 349.176881 199.7
[M+CH3COO]- 363.192531 212.3
[M+Na-2H]- 325.153346 176.8
[M]+ 304.17813142 179.2
[M]- 304.17922858 179.2
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

No patent data available for this compound.